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/test-3a487d9d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-3a487d9d/inputs/seq.fa: 1 curr_seq: _GUUUAAGUUGAUUAAAAAUGCUUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUUAAGUUGAUUAAAAAUGCUUUU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/test-3a487d9d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-3a487d9d/inputs/seq.fa: 1 curr_seq: _GUUUAAGUUGAUUAAAAAUGCUUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUUAAGUUGAUUAAAAAUGCUUUU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/test-3a487d9d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-3a487d9d/inputs/seq.fa: 1 curr_seq: _GUUUAAGUUGAUUAAAAAUGCUUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUUAAGUUGAUUAAAAAUGCUUUU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/test-3a487d9d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-3a487d9d/inputs/seq.fa: 1 curr_seq: _GUUUAAGUUGAUUAAAAAUGCUUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUUAAGUUGAUUAAAAAUGCUUUU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/test-3a487d9d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-3a487d9d/inputs/seq.fa: 1 curr_seq: _GUUUAAGUUGAUUAAAAAUGCUUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUUAAGUUGAUUAAAAAUGCUUUU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/test-3a487d9d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-3a487d9d/inputs/seq.fa: 1 curr_seq: _GUUUAAGUUGAUUAAAAAUGCUUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUUAAGUUGAUUAAAAAUGCUUUU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/test-3a487d9d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-3a487d9d/inputs/seq.fa: 1 curr_seq: _GUUUAAGUUGAUUAAAAAUGCUUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUUAAGUUGAUUAAAAAUGCUUUU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/test-3a487d9d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-3a487d9d/inputs/seq.fa: 1 curr_seq: _GUUUAAGUUGAUUAAAAAUGCUUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUUAAGUUGAUUAAAAAUGCUUUU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/test-3a487d9d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-3a487d9d/inputs/seq.fa: 1 curr_seq: _GUUUAAGUUGAUUAAAAAUGCUUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUUAAGUUGAUUAAAAAUGCUUUU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/test-3a487d9d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/test-3a487d9d/inputs/seq.fa: 1 curr_seq: _GUUUAAGUUGAUUAAAAAUGCUUUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUUAAGUUGAUUAAAAAUGCUUUU 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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: -93.953176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.953176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.953176 (E_RNA) where: Base-Base interactions energy: -1.001 where: short stacking energy: -1.001 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -93.953176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.953176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.953176 (E_RNA) where: Base-Base interactions energy: -1.001 where: short stacking energy: -1.001 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -93.953176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.953176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.953176 (E_RNA) where: Base-Base interactions energy: -1.001 where: short stacking energy: -1.001 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -93.953176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.953176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.953176 (E_RNA) where: Base-Base interactions energy: -1.001 where: short stacking energy: -1.001 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -93.953176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.953176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.953176 (E_RNA) where: Base-Base interactions energy: -1.001 where: short stacking energy: -1.001 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -93.953176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.953176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.953176 (E_RNA) where: Base-Base interactions energy: -1.001 where: short stacking energy: -1.001 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -93.953176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.953176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.953176 (E_RNA) where: Base-Base interactions energy: -1.001 where: short stacking energy: -1.001 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -93.953176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.953176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.953176 (E_RNA) where: Base-Base interactions energy: -1.001 where: short stacking energy: -1.001 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -93.953176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.953176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.953176 (E_RNA) where: Base-Base interactions energy: -1.001 where: short stacking energy: -1.001 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -93.953176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.953176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.953176 (E_RNA) where: Base-Base interactions energy: -1.001 where: short stacking energy: -1.001 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -150.956550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.956550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.956550 (E_RNA) where: Base-Base interactions energy: -67.799 where: short stacking energy: -67.799 Base-Backbone interact. energy: -0.013 local terms energy: -83.144732 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -23.222 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -131.667752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.667752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.667752 (E_RNA) where: Base-Base interactions energy: -56.014 where: short stacking energy: -51.673 Base-Backbone interact. energy: -0.043 local terms energy: -75.609952 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -12.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -115.659251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.659251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.659251 (E_RNA) where: Base-Base interactions energy: -45.074 where: short stacking energy: -44.723 Base-Backbone interact. energy: -0.379 local terms energy: -70.205637 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -10.945 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: 2 Temperature: 1.050000 Total energy: -125.213640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.213640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.213640 (E_RNA) where: Base-Base interactions energy: -49.969 where: short stacking energy: -49.969 Base-Backbone interact. energy: -0.044 local terms energy: -75.200185 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -13.704 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -15.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -108.934962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.934962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.934962 (E_RNA) where: Base-Base interactions energy: -44.967 where: short stacking energy: -30.298 Base-Backbone interact. energy: -0.007 local terms energy: -63.960701 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: -0.550 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -113.431677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.431677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.431677 (E_RNA) where: Base-Base interactions energy: -36.572 where: short stacking energy: -36.572 Base-Backbone interact. energy: -0.111 local terms energy: -76.748334 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -12.195 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -97.274678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.274678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.274678 (E_RNA) where: Base-Base interactions energy: -35.934 where: short stacking energy: -30.223 Base-Backbone interact. energy: -0.049 local terms energy: -61.290920 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -5.233 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: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -93.610791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.610791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.610791 (E_RNA) where: Base-Base interactions energy: -53.186 where: short stacking energy: -29.296 Base-Backbone interact. energy: -0.279 local terms energy: -40.145017 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -10.337 flat angles P-C4'-P energy: -4.102 tors. eta vs tors. theta energy: 4.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -93.149916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.149916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.149916 (E_RNA) where: Base-Base interactions energy: -1.001 where: short stacking energy: -1.001 Base-Backbone interact. energy: -0.000 local terms energy: -92.148667 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -6.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -93.149916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.149916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.149916 (E_RNA) where: Base-Base interactions energy: -1.001 where: short stacking energy: -1.001 Base-Backbone interact. energy: -0.000 local terms energy: -92.148667 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -6.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -195.378283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.378283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.378283 (E_RNA) where: Base-Base interactions energy: -118.501 where: short stacking energy: -51.976 Base-Backbone interact. energy: -0.193 local terms energy: -76.683764 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -10.275 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: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -170.704674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.704674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.704674 (E_RNA) where: Base-Base interactions energy: -99.549 where: short stacking energy: -45.980 Base-Backbone interact. energy: -0.679 local terms energy: -70.476655 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -8.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -175.679132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.679132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.679132 (E_RNA) where: Base-Base interactions energy: -102.025 where: short stacking energy: -50.446 Base-Backbone interact. energy: -0.055 local terms energy: -73.599619 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -8.299 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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -114.413999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.413999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.413999 (E_RNA) where: Base-Base interactions energy: -40.279 where: short stacking energy: -25.532 Base-Backbone interact. energy: -0.155 local terms energy: -73.980033 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -7.969 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: 3 Temperature: 1.100000 Total energy: -111.499379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.499379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.499379 (E_RNA) where: Base-Base interactions energy: -40.782 where: short stacking energy: -39.400 Base-Backbone interact. energy: -0.050 local terms energy: -70.667815 where: bonds (distance) C4'-P energy: -12.403 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -6.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -101.296153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.296153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.296153 (E_RNA) where: Base-Base interactions energy: -46.340 where: short stacking energy: -17.918 Base-Backbone interact. energy: 0.280 local terms energy: -55.236049 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -8.621 tors. eta vs tors. theta energy: 4.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -99.933772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.933772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.933772 (E_RNA) where: Base-Base interactions energy: -48.774 where: short stacking energy: -28.414 Base-Backbone interact. energy: -0.245 local terms energy: -50.915320 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -8.450 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -2.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -117.396143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.396143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.396143 (E_RNA) where: Base-Base interactions energy: -57.095 where: short stacking energy: -36.927 Base-Backbone interact. energy: -0.154 local terms energy: -60.146841 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -12.987 flat angles C4'-P-C4' energy: -10.506 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -7.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -84.028069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.028069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.028069 (E_RNA) where: Base-Base interactions energy: -24.219 where: short stacking energy: -16.562 Base-Backbone interact. energy: 1.395 local terms energy: -61.204646 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -0.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -113.985624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.985624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.985624 (E_RNA) where: Base-Base interactions energy: -73.692 where: short stacking energy: -21.466 Base-Backbone interact. energy: -0.731 local terms energy: -39.562054 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -9.500 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -0.224 tors. eta vs tors. theta energy: -1.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -238.066547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.066547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.066547 (E_RNA) where: Base-Base interactions energy: -164.054 where: short stacking energy: -51.501 Base-Backbone interact. energy: -0.327 local terms energy: -73.685696 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -13.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -183.874633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.874633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.874633 (E_RNA) where: Base-Base interactions energy: -109.993 where: short stacking energy: -42.861 Base-Backbone interact. energy: -0.593 local terms energy: -73.288795 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -10.751 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: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -174.142125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.142125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.142125 (E_RNA) where: Base-Base interactions energy: -98.974 where: short stacking energy: -48.332 Base-Backbone interact. energy: -0.935 local terms energy: -74.233140 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -11.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -173.199210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.199210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.199210 (E_RNA) where: Base-Base interactions energy: -109.374 where: short stacking energy: -44.622 Base-Backbone interact. energy: -0.230 local terms energy: -63.595329 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -4.088 tors. eta vs tors. theta energy: -9.653 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: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -116.786601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.786601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.786601 (E_RNA) where: Base-Base interactions energy: -51.225 where: short stacking energy: -35.409 Base-Backbone interact. energy: -0.352 local terms energy: -65.209338 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -4.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -109.705684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.705684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.705684 (E_RNA) where: Base-Base interactions energy: -47.594 where: short stacking energy: -29.961 Base-Backbone interact. energy: -0.411 local terms energy: -61.700898 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: 3.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -100.081025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.081025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.081025 (E_RNA) where: Base-Base interactions energy: -32.609 where: short stacking energy: -28.746 Base-Backbone interact. energy: -0.460 local terms energy: -67.012208 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -14.553 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -7.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -105.836517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.836517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.836517 (E_RNA) where: Base-Base interactions energy: -48.635 where: short stacking energy: -34.653 Base-Backbone interact. energy: -0.026 local terms energy: -57.175111 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -5.041 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -74.816496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.816496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.816496 (E_RNA) where: Base-Base interactions energy: -26.445 where: short stacking energy: -18.305 Base-Backbone interact. energy: -0.533 local terms energy: -47.838798 where: bonds (distance) C4'-P energy: -9.957 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -5.188 tors. eta vs tors. theta energy: 4.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -79.129295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.129295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.129295 (E_RNA) where: Base-Base interactions energy: -28.204 where: short stacking energy: -25.954 Base-Backbone interact. energy: -0.126 local terms energy: -50.799160 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -14.053 flat angles P-C4'-P energy: -4.102 tors. eta vs tors. theta energy: -1.201 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: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -235.952992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.952992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.952992 (E_RNA) where: Base-Base interactions energy: -159.110 where: short stacking energy: -45.701 Base-Backbone interact. energy: -1.397 local terms energy: -75.446358 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -12.317 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: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -205.899579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.899579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.899579 (E_RNA) where: Base-Base interactions energy: -136.312 where: short stacking energy: -53.125 Base-Backbone interact. energy: -0.264 local terms energy: -69.323697 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -15.321 flat angles P-C4'-P energy: -6.990 tors. eta vs tors. theta energy: -11.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -229.457168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.457168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.457168 (E_RNA) where: Base-Base interactions energy: -141.978 where: short stacking energy: -66.156 Base-Backbone interact. energy: -0.257 local terms energy: -87.221653 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -23.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -208.826026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.826026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.826026 (E_RNA) where: Base-Base interactions energy: -131.064 where: short stacking energy: -62.713 Base-Backbone interact. energy: 0.372 local terms energy: -78.134333 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -9.216 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: 5, replica: 7 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -159.712099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.712099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.712099 (E_RNA) where: Base-Base interactions energy: -90.728 where: short stacking energy: -40.009 Base-Backbone interact. energy: -0.535 local terms energy: -68.448686 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -14.671 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: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -126.691513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.691513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.691513 (E_RNA) where: Base-Base interactions energy: -59.299 where: short stacking energy: -34.146 Base-Backbone interact. energy: -0.127 local terms energy: -67.264854 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -7.418 tors. eta vs tors. theta energy: -11.251 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: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -101.907778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.907778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.907778 (E_RNA) where: Base-Base interactions energy: -35.726 where: short stacking energy: -29.445 Base-Backbone interact. energy: -0.208 local terms energy: -65.973190 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -12.357 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -5.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -93.818069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.818069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.818069 (E_RNA) where: Base-Base interactions energy: -30.579 where: short stacking energy: -20.452 Base-Backbone interact. energy: -0.372 local terms energy: -62.866438 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -11.263 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: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -93.940021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.940021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.940021 (E_RNA) where: Base-Base interactions energy: -34.070 where: short stacking energy: -26.449 Base-Backbone interact. energy: -0.131 local terms energy: -59.738479 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -15.021 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -1.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -80.010411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.010411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.010411 (E_RNA) where: Base-Base interactions energy: -23.706 where: short stacking energy: -18.692 Base-Backbone interact. energy: 1.587 local terms energy: -57.891094 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -2.972 tors. eta vs tors. theta energy: -2.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -250.056646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.056646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.056646 (E_RNA) where: Base-Base interactions energy: -173.189 where: short stacking energy: -65.390 Base-Backbone interact. energy: -0.880 local terms energy: -75.988495 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -11.719 flat angles C4'-P-C4' energy: -13.838 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -22.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -220.082927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.082927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.082927 (E_RNA) where: Base-Base interactions energy: -139.845 where: short stacking energy: -61.040 Base-Backbone interact. energy: -0.248 local terms energy: -79.990030 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -13.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -228.186307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.186307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.186307 (E_RNA) where: Base-Base interactions energy: -148.411 where: short stacking energy: -61.210 Base-Backbone interact. energy: -0.696 local terms energy: -79.079298 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -18.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -213.441989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.441989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.441989 (E_RNA) where: Base-Base interactions energy: -122.122 where: short stacking energy: -51.436 Base-Backbone interact. energy: 0.030 local terms energy: -91.349776 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -20.912 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: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -156.899232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.899232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.899232 (E_RNA) where: Base-Base interactions energy: -86.112 where: short stacking energy: -38.172 Base-Backbone interact. energy: 0.104 local terms energy: -70.890655 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -8.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -106.954189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.954189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.954189 (E_RNA) where: Base-Base interactions energy: -44.258 where: short stacking energy: -26.076 Base-Backbone interact. energy: 0.582 local terms energy: -63.278722 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: 1.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -121.775306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.775306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.775306 (E_RNA) where: Base-Base interactions energy: -55.224 where: short stacking energy: -36.409 Base-Backbone interact. energy: -0.062 local terms energy: -66.489858 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -14.768 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: -11.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -98.947519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.947519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.947519 (E_RNA) where: Base-Base interactions energy: -37.493 where: short stacking energy: -18.027 Base-Backbone interact. energy: -0.663 local terms energy: -60.792104 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -13.124 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -5.516 tors. eta vs tors. theta energy: -2.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -81.530172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.530172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.530172 (E_RNA) where: Base-Base interactions energy: -25.357 where: short stacking energy: -23.978 Base-Backbone interact. energy: 1.798 local terms energy: -57.971134 where: bonds (distance) C4'-P energy: -11.866 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -11.691 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -3.007 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: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -84.346041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.346041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.346041 (E_RNA) where: Base-Base interactions energy: -30.677 where: short stacking energy: -14.783 Base-Backbone interact. energy: -0.615 local terms energy: -53.054201 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -10.809 flat angles P-C4'-P energy: -8.055 tors. eta vs tors. theta energy: 4.127 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: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -254.241837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.241837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.241837 (E_RNA) where: Base-Base interactions energy: -167.030 where: short stacking energy: -70.044 Base-Backbone interact. energy: -0.717 local terms energy: -86.493863 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -19.362 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: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -228.332216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.332216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.332216 (E_RNA) where: Base-Base interactions energy: -149.292 where: short stacking energy: -68.560 Base-Backbone interact. energy: -0.911 local terms energy: -78.129400 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -12.149 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -21.032 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: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -237.241965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.241965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.241965 (E_RNA) where: Base-Base interactions energy: -157.834 where: short stacking energy: -66.764 Base-Backbone interact. energy: -0.070 local terms energy: -79.338261 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -19.171 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: 7 Temperature: 1.050000 Total energy: -223.311634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.311634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.311634 (E_RNA) where: Base-Base interactions energy: -136.837 where: short stacking energy: -54.025 Base-Backbone interact. energy: 1.365 local terms energy: -87.839889 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -19.000 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: 7 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -146.271812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.271812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.271812 (E_RNA) where: Base-Base interactions energy: -78.731 where: short stacking energy: -42.900 Base-Backbone interact. energy: -0.033 local terms energy: -67.508336 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -13.146 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -10.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -125.387060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.387060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.387060 (E_RNA) where: Base-Base interactions energy: -57.668 where: short stacking energy: -47.590 Base-Backbone interact. energy: -0.486 local terms energy: -67.232370 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -8.504 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: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -91.546262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.546262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.546262 (E_RNA) where: Base-Base interactions energy: -37.164 where: short stacking energy: -24.106 Base-Backbone interact. energy: 0.522 local terms energy: -54.905019 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -13.640 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: 1.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -104.871462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.871462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.871462 (E_RNA) where: Base-Base interactions energy: -49.336 where: short stacking energy: -31.593 Base-Backbone interact. energy: -0.345 local terms energy: -55.190461 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -13.346 flat angles P-C4'-P energy: -8.447 tors. eta vs tors. theta energy: -5.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -102.148907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.148907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.148907 (E_RNA) where: Base-Base interactions energy: -39.992 where: short stacking energy: -27.389 Base-Backbone interact. energy: -0.655 local terms energy: -61.502500 where: bonds (distance) C4'-P energy: -12.482 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: -3.528 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: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -80.247712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.247712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.247712 (E_RNA) where: Base-Base interactions energy: -25.537 where: short stacking energy: -25.537 Base-Backbone interact. energy: -0.058 local terms energy: -54.652599 where: bonds (distance) C4'-P energy: -11.092 bonds (distance) P-C4' energy: -12.187 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -7.939 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: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -252.446426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.446426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.446426 (E_RNA) where: Base-Base interactions energy: -166.086 where: short stacking energy: -65.606 Base-Backbone interact. energy: -1.330 local terms energy: -85.030100 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -13.155 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: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -260.130997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.130997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.130997 (E_RNA) where: Base-Base interactions energy: -176.490 where: short stacking energy: -69.185 Base-Backbone interact. energy: -0.246 local terms energy: -83.394912 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -21.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -238.507579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.507579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.507579 (E_RNA) where: Base-Base interactions energy: -154.942 where: short stacking energy: -59.978 Base-Backbone interact. energy: -0.167 local terms energy: -83.399138 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -20.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -213.285563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.285563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.285563 (E_RNA) where: Base-Base interactions energy: -138.401 where: short stacking energy: -59.332 Base-Backbone interact. energy: -0.552 local terms energy: -74.332230 where: bonds (distance) C4'-P energy: -11.621 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -14.683 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: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -156.465387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.465387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.465387 (E_RNA) where: Base-Base interactions energy: -81.519 where: short stacking energy: -46.090 Base-Backbone interact. energy: -0.761 local terms energy: -74.185096 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -9.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -117.614777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.614777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.614777 (E_RNA) where: Base-Base interactions energy: -46.675 where: short stacking energy: -36.562 Base-Backbone interact. energy: -0.628 local terms energy: -70.311396 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -7.702 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: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -100.366047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.366047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.366047 (E_RNA) where: Base-Base interactions energy: -48.169 where: short stacking energy: -20.331 Base-Backbone interact. energy: 0.849 local terms energy: -53.045581 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -12.645 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: 2.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -97.004602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.004602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.004602 (E_RNA) where: Base-Base interactions energy: -47.422 where: short stacking energy: -25.769 Base-Backbone interact. energy: -0.028 local terms energy: -49.555198 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -12.736 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: 3.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -88.801523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.801523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.801523 (E_RNA) where: Base-Base interactions energy: -31.546 where: short stacking energy: -18.796 Base-Backbone interact. energy: -1.088 local terms energy: -56.166704 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -9.382 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -5.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -81.872371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.872371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.872371 (E_RNA) where: Base-Base interactions energy: -37.636 where: short stacking energy: -16.299 Base-Backbone interact. energy: -0.253 local terms energy: -43.982978 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -10.797 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: 4.608 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: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -241.591973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.591973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.591973 (E_RNA) where: Base-Base interactions energy: -168.170 where: short stacking energy: -66.857 Base-Backbone interact. energy: 0.530 local terms energy: -73.951894 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -17.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -250.538577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.538577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.538577 (E_RNA) where: Base-Base interactions energy: -161.434 where: short stacking energy: -67.080 Base-Backbone interact. energy: -0.084 local terms energy: -89.020118 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -18.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -242.081174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.081174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.081174 (E_RNA) where: Base-Base interactions energy: -157.414 where: short stacking energy: -67.132 Base-Backbone interact. energy: -0.864 local terms energy: -83.803492 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -19.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -188.677765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.677765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.677765 (E_RNA) where: Base-Base interactions energy: -114.405 where: short stacking energy: -45.367 Base-Backbone interact. energy: -0.006 local terms energy: -74.267069 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -16.906 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: 9 Temperature: 1.100000 Total energy: -180.505871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.505871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.505871 (E_RNA) where: Base-Base interactions energy: -115.941 where: short stacking energy: -44.054 Base-Backbone interact. energy: -0.106 local terms energy: -64.458993 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -10.963 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -9.952 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: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -101.978108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.978108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.978108 (E_RNA) where: Base-Base interactions energy: -37.294 where: short stacking energy: -31.195 Base-Backbone interact. energy: -0.472 local terms energy: -64.212256 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -5.998 tors. eta vs tors. theta energy: -4.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -102.240260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.240260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.240260 (E_RNA) where: Base-Base interactions energy: -44.464 where: short stacking energy: -36.538 Base-Backbone interact. energy: -0.105 local terms energy: -57.671117 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -10.391 flat angles P-C4'-P energy: -6.047 tors. eta vs tors. theta energy: -8.163 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: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -104.741385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.741385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.741385 (E_RNA) where: Base-Base interactions energy: -42.250 where: short stacking energy: -30.892 Base-Backbone interact. energy: -0.120 local terms energy: -62.372018 where: bonds (distance) C4'-P energy: -6.903 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -9.253 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: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -105.702548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.702548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.702548 (E_RNA) where: Base-Base interactions energy: -59.134 where: short stacking energy: -32.218 Base-Backbone interact. energy: -0.563 local terms energy: -46.005011 where: bonds (distance) C4'-P energy: -6.853 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -12.629 flat angles P-C4'-P energy: -10.448 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: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -81.122913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.122913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.122913 (E_RNA) where: Base-Base interactions energy: -30.569 where: short stacking energy: -20.759 Base-Backbone interact. energy: 0.609 local terms energy: -51.162892 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -13.882 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: 7.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -248.770350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.770350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.770350 (E_RNA) where: Base-Base interactions energy: -171.591 where: short stacking energy: -58.587 Base-Backbone interact. energy: -0.201 local terms energy: -76.978426 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -18.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -244.393736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.393736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.393736 (E_RNA) where: Base-Base interactions energy: -162.027 where: short stacking energy: -72.531 Base-Backbone interact. energy: -0.197 local terms energy: -82.169292 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -22.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -242.939817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.939817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.939817 (E_RNA) where: Base-Base interactions energy: -154.278 where: short stacking energy: -59.878 Base-Backbone interact. energy: -0.541 local terms energy: -88.121412 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -22.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -182.270870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.270870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.270870 (E_RNA) where: Base-Base interactions energy: -106.936 where: short stacking energy: -45.016 Base-Backbone interact. energy: 0.291 local terms energy: -75.625291 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -15.570 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -12.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -159.264444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.264444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.264444 (E_RNA) where: Base-Base interactions energy: -81.390 where: short stacking energy: -43.429 Base-Backbone interact. energy: -0.231 local terms energy: -77.643373 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -15.962 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: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -164.447885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.447885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.447885 (E_RNA) where: Base-Base interactions energy: -106.183 where: short stacking energy: -44.846 Base-Backbone interact. energy: -1.135 local terms energy: -57.130389 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -10.121 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -5.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -99.149073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.149073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.149073 (E_RNA) where: Base-Base interactions energy: -40.575 where: short stacking energy: -26.769 Base-Backbone interact. energy: -0.144 local terms energy: -58.430443 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -5.967 tors. eta vs tors. theta energy: -2.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -93.880041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.880041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.880041 (E_RNA) where: Base-Base interactions energy: -32.170 where: short stacking energy: -32.170 Base-Backbone interact. energy: -0.176 local terms energy: -61.534165 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -6.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -89.388872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.388872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.388872 (E_RNA) where: Base-Base interactions energy: -39.737 where: short stacking energy: -28.048 Base-Backbone interact. energy: -0.091 local terms energy: -49.561259 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -11.431 flat angles C4'-P-C4' energy: -5.914 flat angles P-C4'-P energy: -4.692 tors. eta vs tors. theta energy: -10.878 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: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -89.155619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.155619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.155619 (E_RNA) where: Base-Base interactions energy: -30.013 where: short stacking energy: -22.234 Base-Backbone interact. energy: -0.134 local terms energy: -59.008084 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -11.926 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -1.283 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: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -255.156561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.156561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.156561 (E_RNA) where: Base-Base interactions energy: -174.154 where: short stacking energy: -72.111 Base-Backbone interact. energy: 0.426 local terms energy: -81.428440 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -20.196 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: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -258.587741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.587741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.587741 (E_RNA) where: Base-Base interactions energy: -167.890 where: short stacking energy: -70.175 Base-Backbone interact. energy: -0.369 local terms energy: -90.329193 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -25.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -248.988524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.988524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.988524 (E_RNA) where: Base-Base interactions energy: -158.569 where: short stacking energy: -63.027 Base-Backbone interact. energy: -0.024 local terms energy: -90.394705 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -23.279 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: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -221.985639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.985639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.985639 (E_RNA) where: Base-Base interactions energy: -137.447 where: short stacking energy: -64.641 Base-Backbone interact. energy: 0.297 local terms energy: -84.835545 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -22.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -141.226342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.226342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.226342 (E_RNA) where: Base-Base interactions energy: -67.642 where: short stacking energy: -33.769 Base-Backbone interact. energy: -1.968 local terms energy: -71.616587 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -6.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -157.027560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.027560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.027560 (E_RNA) where: Base-Base interactions energy: -96.998 where: short stacking energy: -47.467 Base-Backbone interact. energy: -0.295 local terms energy: -59.734395 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -10.974 flat angles C4'-P-C4' energy: -12.626 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -11.786 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: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -101.005073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.005073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.005073 (E_RNA) where: Base-Base interactions energy: -48.270 where: short stacking energy: -35.975 Base-Backbone interact. energy: -0.617 local terms energy: -52.118410 where: bonds (distance) C4'-P energy: -11.702 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -11.808 flat angles P-C4'-P energy: -4.245 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: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -101.870532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.870532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.870532 (E_RNA) where: Base-Base interactions energy: -43.907 where: short stacking energy: -31.578 Base-Backbone interact. energy: -0.259 local terms energy: -57.704342 where: bonds (distance) C4'-P energy: -12.519 bonds (distance) P-C4' energy: -11.405 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -7.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -103.521658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.521658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.521658 (E_RNA) where: Base-Base interactions energy: -48.697 where: short stacking energy: -27.266 Base-Backbone interact. energy: 1.532 local terms energy: -56.356833 where: bonds (distance) C4'-P energy: -11.399 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -1.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -97.251916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.251916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.251916 (E_RNA) where: Base-Base interactions energy: -43.585 where: short stacking energy: -20.680 Base-Backbone interact. energy: 1.083 local terms energy: -54.750334 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: 4.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -256.117586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.117586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.117586 (E_RNA) where: Base-Base interactions energy: -171.332 where: short stacking energy: -68.689 Base-Backbone interact. energy: 0.462 local terms energy: -85.248062 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -22.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -238.868289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.868289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.868289 (E_RNA) where: Base-Base interactions energy: -157.648 where: short stacking energy: -62.246 Base-Backbone interact. energy: -0.719 local terms energy: -80.501029 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -13.024 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: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -236.865380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.865380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.865380 (E_RNA) where: Base-Base interactions energy: -149.193 where: short stacking energy: -65.995 Base-Backbone interact. energy: -0.049 local terms energy: -87.622900 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -22.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -214.388283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.388283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.388283 (E_RNA) where: Base-Base interactions energy: -134.670 where: short stacking energy: -65.513 Base-Backbone interact. energy: -0.144 local terms energy: -79.574125 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -8.687 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -20.919 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: 12 Temperature: 1.100000 Total energy: -129.653119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.653119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.653119 (E_RNA) where: Base-Base interactions energy: -69.026 where: short stacking energy: -31.543 Base-Backbone interact. energy: -0.762 local terms energy: -59.865652 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -3.782 tors. eta vs tors. theta energy: -5.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -147.460077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.460077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.460077 (E_RNA) where: Base-Base interactions energy: -82.114 where: short stacking energy: -44.535 Base-Backbone interact. energy: -0.076 local terms energy: -65.270119 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -13.688 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -8.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -126.386877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.386877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.386877 (E_RNA) where: Base-Base interactions energy: -72.989 where: short stacking energy: -28.472 Base-Backbone interact. energy: -0.279 local terms energy: -53.118805 where: bonds (distance) C4'-P energy: -12.853 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: 0.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -89.481956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.481956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.481956 (E_RNA) where: Base-Base interactions energy: -26.757 where: short stacking energy: -26.687 Base-Backbone interact. energy: -0.247 local terms energy: -62.478103 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -6.376 tors. eta vs tors. theta energy: -1.609 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: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -88.902232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.902232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.902232 (E_RNA) where: Base-Base interactions energy: -34.648 where: short stacking energy: -23.699 Base-Backbone interact. energy: -0.043 local terms energy: -54.211485 where: bonds (distance) C4'-P energy: -11.861 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -0.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -95.770405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.770405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.770405 (E_RNA) where: Base-Base interactions energy: -29.750 where: short stacking energy: -29.750 Base-Backbone interact. energy: -0.022 local terms energy: -65.998415 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -3.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -259.173673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.173673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.173673 (E_RNA) where: Base-Base interactions energy: -164.340 where: short stacking energy: -72.815 Base-Backbone interact. energy: -0.607 local terms energy: -94.226972 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -24.336 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: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -229.713393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.713393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.713393 (E_RNA) where: Base-Base interactions energy: -148.867 where: short stacking energy: -60.637 Base-Backbone interact. energy: -0.183 local terms energy: -80.663276 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -19.442 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: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -238.312299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.312299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.312299 (E_RNA) where: Base-Base interactions energy: -163.240 where: short stacking energy: -64.412 Base-Backbone interact. energy: -0.298 local terms energy: -74.774491 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -18.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -224.025738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.025738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.025738 (E_RNA) where: Base-Base interactions energy: -140.372 where: short stacking energy: -63.384 Base-Backbone interact. energy: -0.195 local terms energy: -83.458450 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -20.864 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: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -114.727384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.727384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.727384 (E_RNA) where: Base-Base interactions energy: -39.077 where: short stacking energy: -38.613 Base-Backbone interact. energy: -0.147 local terms energy: -75.503798 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -11.120 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: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -148.128115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.128115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.128115 (E_RNA) where: Base-Base interactions energy: -77.262 where: short stacking energy: -36.071 Base-Backbone interact. energy: 0.581 local terms energy: -71.446786 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -8.234 tors. eta vs tors. theta energy: -8.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -131.623455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.623455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.623455 (E_RNA) where: Base-Base interactions energy: -63.250 where: short stacking energy: -37.141 Base-Backbone interact. energy: -0.056 local terms energy: -68.317292 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -0.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -94.325478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.325478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.325478 (E_RNA) where: Base-Base interactions energy: -42.855 where: short stacking energy: -24.342 Base-Backbone interact. energy: -0.279 local terms energy: -51.190770 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -9.938 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: 1.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -86.488194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.488194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.488194 (E_RNA) where: Base-Base interactions energy: -24.973 where: short stacking energy: -18.939 Base-Backbone interact. energy: -0.158 local terms energy: -61.357545 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -11.674 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -2.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -83.991678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.991678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.991678 (E_RNA) where: Base-Base interactions energy: -39.858 where: short stacking energy: -23.232 Base-Backbone interact. energy: 2.309 local terms energy: -46.442830 where: bonds (distance) C4'-P energy: -11.393 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -10.895 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: 3.863 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: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -247.253816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.253816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.253816 (E_RNA) where: Base-Base interactions energy: -164.210 where: short stacking energy: -64.426 Base-Backbone interact. energy: -0.656 local terms energy: -82.388045 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -17.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -252.750880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.750880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.750880 (E_RNA) where: Base-Base interactions energy: -170.201 where: short stacking energy: -66.312 Base-Backbone interact. energy: -0.084 local terms energy: -82.466424 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -6.811 tors. eta vs tors. theta energy: -21.929 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: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -237.100770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.100770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.100770 (E_RNA) where: Base-Base interactions energy: -145.267 where: short stacking energy: -71.937 Base-Backbone interact. energy: -0.136 local terms energy: -91.697230 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -24.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -242.490998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.490998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.490998 (E_RNA) where: Base-Base interactions energy: -162.568 where: short stacking energy: -58.107 Base-Backbone interact. energy: -0.432 local terms energy: -79.490945 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -18.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -185.666929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.666929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.666929 (E_RNA) where: Base-Base interactions energy: -108.204 where: short stacking energy: -49.192 Base-Backbone interact. energy: -0.157 local terms energy: -77.305394 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -15.848 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: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -106.935945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.935945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.935945 (E_RNA) where: Base-Base interactions energy: -44.043 where: short stacking energy: -32.773 Base-Backbone interact. energy: -0.248 local terms energy: -62.644938 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -2.386 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: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -97.932027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.932027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.932027 (E_RNA) where: Base-Base interactions energy: -35.194 where: short stacking energy: -29.706 Base-Backbone interact. energy: -0.162 local terms energy: -62.575776 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -7.224 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: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -112.527259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.527259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.527259 (E_RNA) where: Base-Base interactions energy: -50.335 where: short stacking energy: -29.459 Base-Backbone interact. energy: -0.234 local terms energy: -61.957728 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -12.514 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -2.221 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: 14 Temperature: 1.300000 Total energy: -85.972458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.972458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.972458 (E_RNA) where: Base-Base interactions energy: -30.462 where: short stacking energy: -29.963 Base-Backbone interact. energy: -0.972 local terms energy: -54.538302 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -9.046 flat angles C4'-P-C4' energy: -12.196 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -2.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -95.442121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.442121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.442121 (E_RNA) where: Base-Base interactions energy: -37.548 where: short stacking energy: -37.548 Base-Backbone interact. energy: -0.087 local terms energy: -57.806569 where: bonds (distance) C4'-P energy: -12.728 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -13.856 flat angles P-C4'-P energy: -4.511 tors. eta vs tors. theta energy: -7.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -253.866334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.866334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.866334 (E_RNA) where: Base-Base interactions energy: -167.109 where: short stacking energy: -71.533 Base-Backbone interact. energy: -1.210 local terms energy: -85.547263 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -20.541 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: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -238.525514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.525514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.525514 (E_RNA) where: Base-Base interactions energy: -147.312 where: short stacking energy: -71.394 Base-Backbone interact. energy: 0.327 local terms energy: -91.540210 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -25.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -240.142839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.142839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.142839 (E_RNA) where: Base-Base interactions energy: -148.896 where: short stacking energy: -58.353 Base-Backbone interact. energy: -0.729 local terms energy: -90.517182 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -22.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -215.885850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.885850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.885850 (E_RNA) where: Base-Base interactions energy: -134.025 where: short stacking energy: -59.836 Base-Backbone interact. energy: -0.003 local terms energy: -81.858633 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -12.804 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -23.246 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: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -195.319009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.319009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.319009 (E_RNA) where: Base-Base interactions energy: -122.191 where: short stacking energy: -58.006 Base-Backbone interact. energy: -0.017 local terms energy: -73.110784 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -13.097 flat angles P-C4'-P energy: -10.608 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: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -122.722900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.722900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.722900 (E_RNA) where: Base-Base interactions energy: -68.063 where: short stacking energy: -34.247 Base-Backbone interact. energy: -0.412 local terms energy: -54.247708 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -13.050 flat angles C4'-P-C4' energy: -10.780 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -1.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -148.307553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.307553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.307553 (E_RNA) where: Base-Base interactions energy: -83.907 where: short stacking energy: -39.797 Base-Backbone interact. energy: -0.062 local terms energy: -64.338331 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -10.591 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: -11.970 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: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -110.574975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.574975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.574975 (E_RNA) where: Base-Base interactions energy: -49.115 where: short stacking energy: -31.600 Base-Backbone interact. energy: -0.009 local terms energy: -61.450841 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -1.270 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: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -93.159909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.159909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.159909 (E_RNA) where: Base-Base interactions energy: -44.805 where: short stacking energy: -29.592 Base-Backbone interact. energy: -0.201 local terms energy: -48.154762 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -13.611 flat angles P-C4'-P energy: -7.801 tors. eta vs tors. theta energy: 1.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -89.072694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.072694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.072694 (E_RNA) where: Base-Base interactions energy: -41.675 where: short stacking energy: -14.264 Base-Backbone interact. energy: -0.419 local terms energy: -46.978148 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -14.051 flat angles C4'-P-C4' energy: -10.611 flat angles P-C4'-P energy: -7.539 tors. eta vs tors. theta energy: 4.062 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: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -236.487821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.487821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.487821 (E_RNA) where: Base-Base interactions energy: -146.731 where: short stacking energy: -67.750 Base-Backbone interact. energy: -0.133 local terms energy: -89.624205 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -22.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -255.307751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.307751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.307751 (E_RNA) where: Base-Base interactions energy: -167.281 where: short stacking energy: -63.115 Base-Backbone interact. energy: 1.463 local terms energy: -89.489506 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -22.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -235.305088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.305088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.305088 (E_RNA) where: Base-Base interactions energy: -151.980 where: short stacking energy: -55.751 Base-Backbone interact. energy: 1.633 local terms energy: -84.958108 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -21.306 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: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -240.339534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.339534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.339534 (E_RNA) where: Base-Base interactions energy: -171.881 where: short stacking energy: -67.495 Base-Backbone interact. energy: 0.020 local terms energy: -68.478955 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -12.492 flat angles C4'-P-C4' energy: -10.520 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -21.085 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: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -195.098411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.098411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.098411 (E_RNA) where: Base-Base interactions energy: -116.504 where: short stacking energy: -56.741 Base-Backbone interact. energy: -0.433 local terms energy: -78.161636 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -14.155 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: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -98.983091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.983091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.983091 (E_RNA) where: Base-Base interactions energy: -29.733 where: short stacking energy: -27.709 Base-Backbone interact. energy: -1.169 local terms energy: -68.081483 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -6.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -166.486986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.486986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.486986 (E_RNA) where: Base-Base interactions energy: -111.325 where: short stacking energy: -51.550 Base-Backbone interact. energy: -0.352 local terms energy: -54.809876 where: bonds (distance) C4'-P energy: -6.016 bonds (distance) P-C4' energy: -13.578 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -9.486 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: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -92.558713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.558713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.558713 (E_RNA) where: Base-Base interactions energy: -36.852 where: short stacking energy: -32.372 Base-Backbone interact. energy: -0.418 local terms energy: -55.288774 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -13.194 flat angles P-C4'-P energy: -7.212 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: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -92.517334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.517334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.517334 (E_RNA) where: Base-Base interactions energy: -42.410 where: short stacking energy: -11.622 Base-Backbone interact. energy: 0.325 local terms energy: -50.432574 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -13.239 flat angles P-C4'-P energy: -5.055 tors. eta vs tors. theta energy: 0.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -93.289194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.289194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.289194 (E_RNA) where: Base-Base interactions energy: -34.660 where: short stacking energy: -23.995 Base-Backbone interact. energy: -0.049 local terms energy: -58.579609 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -14.747 flat angles P-C4'-P energy: -6.889 tors. eta vs tors. theta energy: -3.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -250.242325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.242325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.242325 (E_RNA) where: Base-Base interactions energy: -153.894 where: short stacking energy: -80.733 Base-Backbone interact. energy: -0.011 local terms energy: -96.338088 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -25.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -247.126154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.126154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.126154 (E_RNA) where: Base-Base interactions energy: -165.589 where: short stacking energy: -65.703 Base-Backbone interact. energy: -0.207 local terms energy: -81.329803 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -18.374 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: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -247.392956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.392956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.392956 (E_RNA) where: Base-Base interactions energy: -163.040 where: short stacking energy: -66.896 Base-Backbone interact. energy: -0.313 local terms energy: -84.040399 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -21.472 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: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -223.714210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.714210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.714210 (E_RNA) where: Base-Base interactions energy: -143.018 where: short stacking energy: -56.482 Base-Backbone interact. energy: -0.234 local terms energy: -80.462175 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -13.714 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -22.900 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: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -183.591786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.591786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.591786 (E_RNA) where: Base-Base interactions energy: -109.463 where: short stacking energy: -50.199 Base-Backbone interact. energy: -0.775 local terms energy: -73.353241 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -13.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -151.154617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.154617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.154617 (E_RNA) where: Base-Base interactions energy: -80.005 where: short stacking energy: -44.200 Base-Backbone interact. energy: 0.266 local terms energy: -71.415755 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -14.434 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -14.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -98.068277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.068277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.068277 (E_RNA) where: Base-Base interactions energy: -36.214 where: short stacking energy: -24.070 Base-Backbone interact. energy: -0.169 local terms energy: -61.685871 where: bonds (distance) C4'-P energy: -12.125 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -5.953 tors. eta vs tors. theta energy: -8.087 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: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -93.330442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.330442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.330442 (E_RNA) where: Base-Base interactions energy: -41.620 where: short stacking energy: -23.634 Base-Backbone interact. energy: -0.203 local terms energy: -51.507957 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -10.796 flat angles P-C4'-P energy: -7.328 tors. eta vs tors. theta energy: -0.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -86.564968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.564968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.564968 (E_RNA) where: Base-Base interactions energy: -28.521 where: short stacking energy: -18.225 Base-Backbone interact. energy: -0.316 local terms energy: -57.727211 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -11.961 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -0.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -94.668669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.668669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.668669 (E_RNA) where: Base-Base interactions energy: -42.856 where: short stacking energy: -18.283 Base-Backbone interact. energy: -0.264 local terms energy: -51.548582 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -8.502 flat angles C4'-P-C4' energy: -13.860 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -1.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -246.247716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.247716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.247716 (E_RNA) where: Base-Base interactions energy: -153.143 where: short stacking energy: -78.322 Base-Backbone interact. energy: -0.016 local terms energy: -93.088116 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -23.529 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: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -249.506093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.506093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.506093 (E_RNA) where: Base-Base interactions energy: -161.933 where: short stacking energy: -68.990 Base-Backbone interact. energy: -0.267 local terms energy: -87.306979 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -22.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -245.610537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.610537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.610537 (E_RNA) where: Base-Base interactions energy: -162.713 where: short stacking energy: -70.330 Base-Backbone interact. energy: -0.672 local terms energy: -82.225523 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -20.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -224.584087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.584087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.584087 (E_RNA) where: Base-Base interactions energy: -149.942 where: short stacking energy: -65.960 Base-Backbone interact. energy: -0.283 local terms energy: -74.359297 where: bonds (distance) C4'-P energy: -12.106 bonds (distance) P-C4' energy: -11.818 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -19.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -193.077742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.077742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.077742 (E_RNA) where: Base-Base interactions energy: -127.584 where: short stacking energy: -43.258 Base-Backbone interact. energy: -0.140 local terms energy: -65.354144 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -11.569 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -7.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -163.059654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.059654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.059654 (E_RNA) where: Base-Base interactions energy: -83.982 where: short stacking energy: -43.523 Base-Backbone interact. energy: -0.127 local terms energy: -78.951119 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -13.620 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: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -107.010529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.010529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.010529 (E_RNA) where: Base-Base interactions energy: -41.198 where: short stacking energy: -38.130 Base-Backbone interact. energy: -0.798 local terms energy: -65.014107 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -9.936 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -12.436 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: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -98.666560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.666560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.666560 (E_RNA) where: Base-Base interactions energy: -23.934 where: short stacking energy: -23.934 Base-Backbone interact. energy: -0.752 local terms energy: -73.981036 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -3.119 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: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -99.467893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.467893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.467893 (E_RNA) where: Base-Base interactions energy: -42.800 where: short stacking energy: -23.221 Base-Backbone interact. energy: -0.170 local terms energy: -56.497417 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -11.936 flat angles C4'-P-C4' energy: -12.780 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -5.361 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: 18 Temperature: 1.350000 Total energy: -79.601366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.601366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.601366 (E_RNA) where: Base-Base interactions energy: -19.637 where: short stacking energy: -19.637 Base-Backbone interact. energy: -0.048 local terms energy: -59.916397 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: 4.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -232.952125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.952125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.952125 (E_RNA) where: Base-Base interactions energy: -141.248 where: short stacking energy: -67.395 Base-Backbone interact. energy: -0.102 local terms energy: -91.602436 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -23.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -253.527655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.527655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.527655 (E_RNA) where: Base-Base interactions energy: -174.368 where: short stacking energy: -68.649 Base-Backbone interact. energy: -0.909 local terms energy: -78.250258 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -12.290 flat angles C4'-P-C4' energy: -11.154 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -19.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -238.509208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.509208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.509208 (E_RNA) where: Base-Base interactions energy: -151.965 where: short stacking energy: -67.092 Base-Backbone interact. energy: -0.664 local terms energy: -85.880341 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -17.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -244.025363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.025363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.025363 (E_RNA) where: Base-Base interactions energy: -172.595 where: short stacking energy: -57.592 Base-Backbone interact. energy: -0.213 local terms energy: -71.217237 where: bonds (distance) C4'-P energy: -11.468 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -14.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -195.548595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.548595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.548595 (E_RNA) where: Base-Base interactions energy: -124.059 where: short stacking energy: -58.338 Base-Backbone interact. energy: -0.276 local terms energy: -71.212824 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -10.968 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -13.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -157.885564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.885564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.885564 (E_RNA) where: Base-Base interactions energy: -94.621 where: short stacking energy: -45.655 Base-Backbone interact. energy: -0.497 local terms energy: -62.767640 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: -7.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -96.811587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.811587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.811587 (E_RNA) where: Base-Base interactions energy: -37.518 where: short stacking energy: -29.257 Base-Backbone interact. energy: -0.278 local terms energy: -59.016012 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -14.013 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -1.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -91.918782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.918782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.918782 (E_RNA) where: Base-Base interactions energy: -36.124 where: short stacking energy: -35.401 Base-Backbone interact. energy: -0.187 local terms energy: -55.608447 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -13.879 flat angles C4'-P-C4' energy: -9.552 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -2.739 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: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -90.859316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.859316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.859316 (E_RNA) where: Base-Base interactions energy: -29.899 where: short stacking energy: -28.264 Base-Backbone interact. energy: 0.252 local terms energy: -61.212166 where: bonds (distance) C4'-P energy: -10.761 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -3.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -94.794304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.794304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.794304 (E_RNA) where: Base-Base interactions energy: -57.038 where: short stacking energy: -22.991 Base-Backbone interact. energy: 1.273 local terms energy: -39.029578 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -8.645 flat angles C4'-P-C4' energy: -8.708 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: 0.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -259.670930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.670930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.670930 (E_RNA) where: Base-Base interactions energy: -169.725 where: short stacking energy: -71.239 Base-Backbone interact. energy: -0.470 local terms energy: -89.475234 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -23.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -233.404611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.404611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.404611 (E_RNA) where: Base-Base interactions energy: -147.489 where: short stacking energy: -65.791 Base-Backbone interact. energy: -0.357 local terms energy: -85.558564 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -21.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -229.746597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.746597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.746597 (E_RNA) where: Base-Base interactions energy: -141.761 where: short stacking energy: -71.653 Base-Backbone interact. energy: -0.126 local terms energy: -87.859097 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -13.235 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -25.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -227.708688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.708688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.708688 (E_RNA) where: Base-Base interactions energy: -141.048 where: short stacking energy: -55.198 Base-Backbone interact. energy: -0.539 local terms energy: -86.121908 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -17.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -141.607199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.607199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.607199 (E_RNA) where: Base-Base interactions energy: -78.419 where: short stacking energy: -43.568 Base-Backbone interact. energy: 1.024 local terms energy: -64.212665 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -9.424 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: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -188.078371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.078371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.078371 (E_RNA) where: Base-Base interactions energy: -117.777 where: short stacking energy: -40.047 Base-Backbone interact. energy: -0.243 local terms energy: -70.058483 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -11.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -102.407179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.407179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.407179 (E_RNA) where: Base-Base interactions energy: -49.809 where: short stacking energy: -36.031 Base-Backbone interact. energy: 3.059 local terms energy: -55.657701 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -12.414 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -4.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -106.759374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.759374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.759374 (E_RNA) where: Base-Base interactions energy: -50.095 where: short stacking energy: -24.078 Base-Backbone interact. energy: -0.236 local terms energy: -56.428529 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -9.202 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -1.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -80.145593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.145593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.145593 (E_RNA) where: Base-Base interactions energy: -29.403 where: short stacking energy: -22.768 Base-Backbone interact. energy: -0.297 local terms energy: -50.445745 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -8.680 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: 3.770 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: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -83.248815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.248815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.248815 (E_RNA) where: Base-Base interactions energy: -26.614 where: short stacking energy: -26.511 Base-Backbone interact. energy: -0.072 local terms energy: -56.562765 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -2.366 tors. eta vs tors. theta energy: -3.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -261.682496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.682496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.682496 (E_RNA) where: Base-Base interactions energy: -166.458 where: short stacking energy: -72.693 Base-Backbone interact. energy: -0.534 local terms energy: -94.689547 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -25.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -245.062836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.062836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.062836 (E_RNA) where: Base-Base interactions energy: -161.058 where: short stacking energy: -66.866 Base-Backbone interact. energy: -0.297 local terms energy: -83.708492 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -18.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -228.082309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.082309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.082309 (E_RNA) where: Base-Base interactions energy: -141.998 where: short stacking energy: -64.245 Base-Backbone interact. energy: -0.062 local terms energy: -86.022406 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -18.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -241.213127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.213127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.213127 (E_RNA) where: Base-Base interactions energy: -154.546 where: short stacking energy: -66.752 Base-Backbone interact. energy: -0.329 local terms energy: -86.338295 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -20.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -156.322012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.322012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.322012 (E_RNA) where: Base-Base interactions energy: -97.946 where: short stacking energy: -35.826 Base-Backbone interact. energy: -0.848 local terms energy: -57.527726 where: bonds (distance) C4'-P energy: -10.921 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -12.970 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -8.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -170.336342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.336342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.336342 (E_RNA) where: Base-Base interactions energy: -97.994 where: short stacking energy: -37.893 Base-Backbone interact. energy: -0.081 local terms energy: -72.261755 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -8.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -96.685295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.685295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.685295 (E_RNA) where: Base-Base interactions energy: -33.360 where: short stacking energy: -28.850 Base-Backbone interact. energy: -0.191 local terms energy: -63.134030 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -1.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -99.783087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.783087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.783087 (E_RNA) where: Base-Base interactions energy: -47.450 where: short stacking energy: -27.444 Base-Backbone interact. energy: 0.981 local terms energy: -53.314409 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -12.685 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -8.287 tors. eta vs tors. theta energy: 2.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -89.391865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.391865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.391865 (E_RNA) where: Base-Base interactions energy: -25.921 where: short stacking energy: -23.167 Base-Backbone interact. energy: -0.571 local terms energy: -62.900164 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -6.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -77.003905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.003905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.003905 (E_RNA) where: Base-Base interactions energy: -27.664 where: short stacking energy: -19.720 Base-Backbone interact. energy: 0.800 local terms energy: -50.139194 where: bonds (distance) C4'-P energy: -12.656 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -0.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -232.466752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.466752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.466752 (E_RNA) where: Base-Base interactions energy: -151.229 where: short stacking energy: -58.560 Base-Backbone interact. energy: -1.386 local terms energy: -79.851216 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -13.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -247.930895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.930895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.930895 (E_RNA) where: Base-Base interactions energy: -159.979 where: short stacking energy: -65.911 Base-Backbone interact. energy: -0.494 local terms energy: -87.457353 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -22.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -234.379264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.379264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.379264 (E_RNA) where: Base-Base interactions energy: -158.618 where: short stacking energy: -59.098 Base-Backbone interact. energy: -0.060 local terms energy: -75.701081 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -13.875 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: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -215.546133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.546133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.546133 (E_RNA) where: Base-Base interactions energy: -129.171 where: short stacking energy: -55.084 Base-Backbone interact. energy: -0.664 local terms energy: -85.710622 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -21.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -170.819704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.819704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.819704 (E_RNA) where: Base-Base interactions energy: -106.175 where: short stacking energy: -35.931 Base-Backbone interact. energy: -0.081 local terms energy: -64.563861 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -4.596 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: 22 Temperature: 1.150000 Total energy: -136.265186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.265186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.265186 (E_RNA) where: Base-Base interactions energy: -74.567 where: short stacking energy: -39.524 Base-Backbone interact. energy: -0.112 local terms energy: -61.586080 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -10.127 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -8.708 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: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -127.673047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.673047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.673047 (E_RNA) where: Base-Base interactions energy: -71.525 where: short stacking energy: -36.187 Base-Backbone interact. energy: 1.683 local terms energy: -57.830624 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -6.728 tors. eta vs tors. theta energy: -4.074 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: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -82.808871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.808871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.808871 (E_RNA) where: Base-Base interactions energy: -28.465 where: short stacking energy: -25.290 Base-Backbone interact. energy: -0.153 local terms energy: -54.190521 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: 2.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -96.983083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.983083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.983083 (E_RNA) where: Base-Base interactions energy: -49.805 where: short stacking energy: -31.923 Base-Backbone interact. energy: -0.293 local terms energy: -46.885191 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -11.747 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: 2.523 tors. eta vs tors. theta energy: -8.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -86.779871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.779871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.779871 (E_RNA) where: Base-Base interactions energy: -31.483 where: short stacking energy: -20.965 Base-Backbone interact. energy: -0.124 local terms energy: -55.173428 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -11.244 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: 2.440 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: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -236.463168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.463168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.463168 (E_RNA) where: Base-Base interactions energy: -152.226 where: short stacking energy: -62.812 Base-Backbone interact. energy: -0.335 local terms energy: -83.902431 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -14.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -266.825297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.825297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.825297 (E_RNA) where: Base-Base interactions energy: -185.672 where: short stacking energy: -59.708 Base-Backbone interact. energy: 0.170 local terms energy: -81.322771 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -17.854 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: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -250.781853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.781853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.781853 (E_RNA) where: Base-Base interactions energy: -160.243 where: short stacking energy: -63.102 Base-Backbone interact. energy: -0.364 local terms energy: -90.174474 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -19.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -222.950926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.950926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.950926 (E_RNA) where: Base-Base interactions energy: -145.704 where: short stacking energy: -65.522 Base-Backbone interact. energy: -0.314 local terms energy: -76.932317 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -18.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -153.500276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.500276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.500276 (E_RNA) where: Base-Base interactions energy: -96.670 where: short stacking energy: -39.417 Base-Backbone interact. energy: -0.613 local terms energy: -56.217179 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -11.087 flat angles P-C4'-P energy: -7.938 tors. eta vs tors. theta energy: -6.453 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: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -103.581931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.581931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.581931 (E_RNA) where: Base-Base interactions energy: -35.099 where: short stacking energy: -27.266 Base-Backbone interact. energy: -0.060 local terms energy: -68.423184 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -4.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -136.827828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.827828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.827828 (E_RNA) where: Base-Base interactions energy: -74.883 where: short stacking energy: -41.010 Base-Backbone interact. energy: -0.198 local terms energy: -61.745922 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -11.333 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -6.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -103.715454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.715454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.715454 (E_RNA) where: Base-Base interactions energy: -48.017 where: short stacking energy: -27.423 Base-Backbone interact. energy: 0.967 local terms energy: -56.664951 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -12.871 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -6.013 tors. eta vs tors. theta energy: -3.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -96.574428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.574428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.574428 (E_RNA) where: Base-Base interactions energy: -27.435 where: short stacking energy: -19.237 Base-Backbone interact. energy: -0.986 local terms energy: -68.153198 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: 1.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -86.657664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.657664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.657664 (E_RNA) where: Base-Base interactions energy: -45.807 where: short stacking energy: -11.065 Base-Backbone interact. energy: -0.576 local terms energy: -40.274525 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: 1.883 tors. eta vs tors. theta energy: 4.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -262.386592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.386592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.386592 (E_RNA) where: Base-Base interactions energy: -179.957 where: short stacking energy: -76.330 Base-Backbone interact. energy: -0.015 local terms energy: -82.415180 where: bonds (distance) C4'-P energy: -12.474 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -18.705 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: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -230.530513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.530513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.530513 (E_RNA) where: Base-Base interactions energy: -148.030 where: short stacking energy: -54.495 Base-Backbone interact. energy: -0.561 local terms energy: -81.939700 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -16.661 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: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -242.939067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.939067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.939067 (E_RNA) where: Base-Base interactions energy: -160.871 where: short stacking energy: -60.707 Base-Backbone interact. energy: -0.800 local terms energy: -81.267606 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -19.588 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: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -219.628498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.628498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.628498 (E_RNA) where: Base-Base interactions energy: -134.092 where: short stacking energy: -60.484 Base-Backbone interact. energy: -0.235 local terms energy: -85.301109 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -19.063 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: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -149.196749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.196749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.196749 (E_RNA) where: Base-Base interactions energy: -83.776 where: short stacking energy: -36.223 Base-Backbone interact. energy: -0.574 local terms energy: -64.847568 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -13.227 flat angles C4'-P-C4' energy: -14.747 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -5.884 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: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -107.248731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.248731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248731 (E_RNA) where: Base-Base interactions energy: -41.980 where: short stacking energy: -40.489 Base-Backbone interact. energy: -1.416 local terms energy: -63.852343 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -7.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -114.416322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.416322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.416322 (E_RNA) where: Base-Base interactions energy: -50.754 where: short stacking energy: -24.474 Base-Backbone interact. energy: -1.440 local terms energy: -62.221907 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -5.110 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -9.411 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: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -93.208067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.208067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.208067 (E_RNA) where: Base-Base interactions energy: -33.755 where: short stacking energy: -31.101 Base-Backbone interact. energy: -0.210 local terms energy: -59.242924 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -7.185 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: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -129.864133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.864133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.864133 (E_RNA) where: Base-Base interactions energy: -76.680 where: short stacking energy: -43.134 Base-Backbone interact. energy: -0.491 local terms energy: -52.693092 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -7.717 tors. eta vs tors. theta energy: -2.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -76.156177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.156177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.156177 (E_RNA) where: Base-Base interactions energy: -23.093 where: short stacking energy: -13.521 Base-Backbone interact. energy: -0.177 local terms energy: -52.886060 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -13.664 flat angles C4'-P-C4' energy: -13.061 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -0.372 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: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -261.770107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.770107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.770107 (E_RNA) where: Base-Base interactions energy: -174.019 where: short stacking energy: -72.633 Base-Backbone interact. energy: 0.546 local terms energy: -88.296712 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -18.379 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: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -242.650255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.650255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.650255 (E_RNA) where: Base-Base interactions energy: -156.756 where: short stacking energy: -60.869 Base-Backbone interact. energy: -0.585 local terms energy: -85.309104 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -19.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -221.815434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.815434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.815434 (E_RNA) where: Base-Base interactions energy: -143.460 where: short stacking energy: -60.687 Base-Backbone interact. energy: -1.735 local terms energy: -76.620313 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -18.482 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: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -208.552909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.552909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.552909 (E_RNA) where: Base-Base interactions energy: -134.703 where: short stacking energy: -55.676 Base-Backbone interact. energy: -0.130 local terms energy: -73.719998 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -6.803 tors. eta vs tors. theta energy: -16.225 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: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -153.854586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.854586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.854586 (E_RNA) where: Base-Base interactions energy: -97.846 where: short stacking energy: -41.574 Base-Backbone interact. energy: 1.018 local terms energy: -57.027293 where: bonds (distance) C4'-P energy: -11.002 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -3.254 tors. eta vs tors. theta energy: -9.808 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: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -122.500991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.500991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.500991 (E_RNA) where: Base-Base interactions energy: -62.581 where: short stacking energy: -31.305 Base-Backbone interact. energy: 0.125 local terms energy: -60.045706 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -4.435 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: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -98.676248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.676248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.676248 (E_RNA) where: Base-Base interactions energy: -55.318 where: short stacking energy: -19.143 Base-Backbone interact. energy: -0.336 local terms energy: -43.022001 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -10.786 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -3.312 tors. eta vs tors. theta energy: -1.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -93.994764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.994764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.994764 (E_RNA) where: Base-Base interactions energy: -44.599 where: short stacking energy: -30.837 Base-Backbone interact. energy: -0.406 local terms energy: -48.989198 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -13.224 flat angles P-C4'-P energy: -6.055 tors. eta vs tors. theta energy: -0.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -110.567153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.567153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.567153 (E_RNA) where: Base-Base interactions energy: -54.063 where: short stacking energy: -27.550 Base-Backbone interact. energy: -1.119 local terms energy: -55.385419 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -8.608 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: -4.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -76.069499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.069499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.069499 (E_RNA) where: Base-Base interactions energy: -18.193 where: short stacking energy: -17.734 Base-Backbone interact. energy: -0.847 local terms energy: -57.029229 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: 4.162 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: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -242.277444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.277444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.277444 (E_RNA) where: Base-Base interactions energy: -151.798 where: short stacking energy: -63.509 Base-Backbone interact. energy: -1.311 local terms energy: -89.168830 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -20.365 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: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -252.929732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.929732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.929732 (E_RNA) where: Base-Base interactions energy: -168.550 where: short stacking energy: -63.091 Base-Backbone interact. energy: 1.180 local terms energy: -85.559571 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -18.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -218.266673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.266673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.266673 (E_RNA) where: Base-Base interactions energy: -130.299 where: short stacking energy: -57.347 Base-Backbone interact. energy: -0.226 local terms energy: -87.741715 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -19.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -232.890032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.890032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.890032 (E_RNA) where: Base-Base interactions energy: -149.943 where: short stacking energy: -62.089 Base-Backbone interact. energy: 0.199 local terms energy: -83.146292 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -15.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -139.498296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.498296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.498296 (E_RNA) where: Base-Base interactions energy: -66.818 where: short stacking energy: -31.256 Base-Backbone interact. energy: -0.067 local terms energy: -72.614019 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -8.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -105.267703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.267703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.267703 (E_RNA) where: Base-Base interactions energy: -44.099 where: short stacking energy: -28.719 Base-Backbone interact. energy: -0.072 local terms energy: -61.096378 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -3.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -96.225314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.225314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.225314 (E_RNA) where: Base-Base interactions energy: -42.208 where: short stacking energy: -29.526 Base-Backbone interact. energy: -1.769 local terms energy: -52.248742 where: bonds (distance) C4'-P energy: -12.913 bonds (distance) P-C4' energy: -15.096 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -0.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -85.579911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.579911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.579911 (E_RNA) where: Base-Base interactions energy: -25.289 where: short stacking energy: -16.671 Base-Backbone interact. energy: -0.297 local terms energy: -59.994162 where: bonds (distance) C4'-P energy: -11.171 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: 0.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -93.437037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.437037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.437037 (E_RNA) where: Base-Base interactions energy: -31.832 where: short stacking energy: -24.125 Base-Backbone interact. energy: -0.053 local terms energy: -61.552099 where: bonds (distance) C4'-P energy: -11.435 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -3.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -101.017462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.017462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.017462 (E_RNA) where: Base-Base interactions energy: -40.356 where: short stacking energy: -28.678 Base-Backbone interact. energy: -0.910 local terms energy: -59.751879 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -12.512 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -2.365 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: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -246.260834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.260834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.260834 (E_RNA) where: Base-Base interactions energy: -153.014 where: short stacking energy: -67.912 Base-Backbone interact. energy: -1.811 local terms energy: -91.435066 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -22.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -245.663263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.663263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.663263 (E_RNA) where: Base-Base interactions energy: -160.588 where: short stacking energy: -71.610 Base-Backbone interact. energy: -0.306 local terms energy: -84.769314 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -21.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -213.474269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.474269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.474269 (E_RNA) where: Base-Base interactions energy: -129.221 where: short stacking energy: -67.055 Base-Backbone interact. energy: -0.090 local terms energy: -84.163385 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -22.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -223.070131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.070131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.070131 (E_RNA) where: Base-Base interactions energy: -137.183 where: short stacking energy: -58.659 Base-Backbone interact. energy: -0.036 local terms energy: -85.850882 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -19.582 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: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -177.393475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.393475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.393475 (E_RNA) where: Base-Base interactions energy: -105.760 where: short stacking energy: -37.210 Base-Backbone interact. energy: -0.193 local terms energy: -71.440986 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -12.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -131.706731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.706731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.706731 (E_RNA) where: Base-Base interactions energy: -74.615 where: short stacking energy: -36.786 Base-Backbone interact. energy: -0.112 local terms energy: -56.979495 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -11.515 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: -2.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -136.689233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.689233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.689233 (E_RNA) where: Base-Base interactions energy: -68.001 where: short stacking energy: -35.278 Base-Backbone interact. energy: -0.061 local terms energy: -68.627190 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -6.621 tors. eta vs tors. theta energy: -6.284 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: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -89.878671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.878671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.878671 (E_RNA) where: Base-Base interactions energy: -32.870 where: short stacking energy: -28.542 Base-Backbone interact. energy: -0.138 local terms energy: -56.870617 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: 1.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -85.612707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.612707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.612707 (E_RNA) where: Base-Base interactions energy: -32.061 where: short stacking energy: -32.012 Base-Backbone interact. energy: -0.066 local terms energy: -53.485738 where: bonds (distance) C4'-P energy: -12.439 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -6.524 tors. eta vs tors. theta energy: -1.384 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: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -80.704937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.704937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.704937 (E_RNA) where: Base-Base interactions energy: -30.321 where: short stacking energy: -22.542 Base-Backbone interact. energy: -0.074 local terms energy: -50.310051 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -13.189 flat angles P-C4'-P energy: -4.421 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: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -241.501788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.501788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.501788 (E_RNA) where: Base-Base interactions energy: -163.449 where: short stacking energy: -64.358 Base-Backbone interact. energy: -0.110 local terms energy: -77.942368 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -17.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -236.016100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.016100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.016100 (E_RNA) where: Base-Base interactions energy: -156.793 where: short stacking energy: -71.953 Base-Backbone interact. energy: -0.773 local terms energy: -78.450077 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -22.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -224.652545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.652545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.652545 (E_RNA) where: Base-Base interactions energy: -147.244 where: short stacking energy: -57.849 Base-Backbone interact. energy: 0.116 local terms energy: -77.525033 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: -18.779 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: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -220.217835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.217835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.217835 (E_RNA) where: Base-Base interactions energy: -139.419 where: short stacking energy: -66.123 Base-Backbone interact. energy: -0.347 local terms energy: -80.451213 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -16.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -189.452432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.452432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.452432 (E_RNA) where: Base-Base interactions energy: -119.025 where: short stacking energy: -51.039 Base-Backbone interact. energy: -0.752 local terms energy: -69.675073 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -11.565 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -13.697 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: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -150.435615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.435615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.435615 (E_RNA) where: Base-Base interactions energy: -83.942 where: short stacking energy: -42.523 Base-Backbone interact. energy: -0.113 local terms energy: -66.380123 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -13.438 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -10.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -144.130701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.130701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.130701 (E_RNA) where: Base-Base interactions energy: -79.040 where: short stacking energy: -37.729 Base-Backbone interact. energy: -0.884 local terms energy: -64.206910 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -14.362 flat angles P-C4'-P energy: -7.338 tors. eta vs tors. theta energy: -5.962 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: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -93.697093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.697093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.697093 (E_RNA) where: Base-Base interactions energy: -33.550 where: short stacking energy: -20.424 Base-Backbone interact. energy: -0.129 local terms energy: -60.017609 where: bonds (distance) C4'-P energy: -11.964 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -14.413 flat angles P-C4'-P energy: -14.735 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: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -83.666633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.666633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.666633 (E_RNA) where: Base-Base interactions energy: -24.079 where: short stacking energy: -8.520 Base-Backbone interact. energy: -0.651 local terms energy: -58.936378 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -3.377 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: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -72.717864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.717864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.717864 (E_RNA) where: Base-Base interactions energy: -20.909 where: short stacking energy: -11.264 Base-Backbone interact. energy: -0.256 local terms energy: -51.552861 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: 1.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -257.690933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.690933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.690933 (E_RNA) where: Base-Base interactions energy: -179.657 where: short stacking energy: -65.648 Base-Backbone interact. energy: -0.987 local terms energy: -77.046886 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -13.809 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -21.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -237.714787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.714787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.714787 (E_RNA) where: Base-Base interactions energy: -153.883 where: short stacking energy: -66.850 Base-Backbone interact. energy: -1.225 local terms energy: -82.607469 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -20.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -240.851158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.851158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.851158 (E_RNA) where: Base-Base interactions energy: -162.269 where: short stacking energy: -55.592 Base-Backbone interact. energy: -0.303 local terms energy: -78.279356 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -14.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -221.203415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.203415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.203415 (E_RNA) where: Base-Base interactions energy: -140.558 where: short stacking energy: -57.285 Base-Backbone interact. energy: -0.026 local terms energy: -80.618976 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -19.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -150.467667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.467667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.467667 (E_RNA) where: Base-Base interactions energy: -78.685 where: short stacking energy: -42.804 Base-Backbone interact. energy: -0.642 local terms energy: -71.140012 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -7.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -157.403410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.403410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.403410 (E_RNA) where: Base-Base interactions energy: -90.290 where: short stacking energy: -39.260 Base-Backbone interact. energy: -0.401 local terms energy: -66.712791 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -12.340 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -6.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -148.013962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.013962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.013962 (E_RNA) where: Base-Base interactions energy: -75.533 where: short stacking energy: -36.089 Base-Backbone interact. energy: -0.159 local terms energy: -72.321345 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -15.662 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -9.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -107.710797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.710797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.710797 (E_RNA) where: Base-Base interactions energy: -48.486 where: short stacking energy: -19.370 Base-Backbone interact. energy: -1.548 local terms energy: -57.677127 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -13.168 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -1.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -89.074461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.074461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.074461 (E_RNA) where: Base-Base interactions energy: -32.949 where: short stacking energy: -24.875 Base-Backbone interact. energy: -1.293 local terms energy: -54.833069 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: 2.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -86.012967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.012967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.012967 (E_RNA) where: Base-Base interactions energy: -29.968 where: short stacking energy: -21.639 Base-Backbone interact. energy: -0.099 local terms energy: -55.945580 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -10.921 flat angles P-C4'-P energy: -3.166 tors. eta vs tors. theta energy: -6.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -242.479568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.479568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.479568 (E_RNA) where: Base-Base interactions energy: -147.896 where: short stacking energy: -72.634 Base-Backbone interact. energy: -1.024 local terms energy: -93.558895 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -23.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -242.450187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.450187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.450187 (E_RNA) where: Base-Base interactions energy: -177.123 where: short stacking energy: -68.146 Base-Backbone interact. energy: -0.024 local terms energy: -65.303815 where: bonds (distance) C4'-P energy: -9.813 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -14.266 flat angles P-C4'-P energy: -8.956 tors. eta vs tors. theta energy: -18.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -242.729390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.729390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.729390 (E_RNA) where: Base-Base interactions energy: -164.130 where: short stacking energy: -66.637 Base-Backbone interact. energy: -0.195 local terms energy: -78.404420 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -13.462 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -21.057 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: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -213.554150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.554150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.554150 (E_RNA) where: Base-Base interactions energy: -138.838 where: short stacking energy: -60.308 Base-Backbone interact. energy: -0.089 local terms energy: -74.627055 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -17.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -161.440140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.440140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.440140 (E_RNA) where: Base-Base interactions energy: -101.751 where: short stacking energy: -51.862 Base-Backbone interact. energy: -0.752 local terms energy: -58.937051 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -7.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -148.910699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.910699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.910699 (E_RNA) where: Base-Base interactions energy: -83.469 where: short stacking energy: -38.861 Base-Backbone interact. energy: -0.516 local terms energy: -64.926286 where: bonds (distance) C4'-P energy: -12.983 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -4.136 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: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -155.818208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.818208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.818208 (E_RNA) where: Base-Base interactions energy: -84.469 where: short stacking energy: -41.973 Base-Backbone interact. energy: 2.992 local terms energy: -74.340595 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -7.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -90.302888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.302888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.302888 (E_RNA) where: Base-Base interactions energy: -34.592 where: short stacking energy: -34.368 Base-Backbone interact. energy: -0.190 local terms energy: -55.520793 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -13.867 flat angles P-C4'-P energy: -6.052 tors. eta vs tors. theta energy: -2.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -93.551251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.551251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.551251 (E_RNA) where: Base-Base interactions energy: -49.693 where: short stacking energy: -30.464 Base-Backbone interact. energy: -0.291 local terms energy: -43.567368 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -5.130 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: 4.767 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: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -85.591232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.591232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.591232 (E_RNA) where: Base-Base interactions energy: -29.814 where: short stacking energy: -12.645 Base-Backbone interact. energy: -0.172 local terms energy: -55.604733 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -13.461 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -0.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -251.516287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.516287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.516287 (E_RNA) where: Base-Base interactions energy: -165.944 where: short stacking energy: -64.686 Base-Backbone interact. energy: -0.300 local terms energy: -85.271435 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -16.936 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: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -250.116942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.116942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.116942 (E_RNA) where: Base-Base interactions energy: -166.094 where: short stacking energy: -56.890 Base-Backbone interact. energy: -0.164 local terms energy: -83.858581 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -17.578 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: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -229.768974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.768974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.768974 (E_RNA) where: Base-Base interactions energy: -161.207 where: short stacking energy: -60.939 Base-Backbone interact. energy: -0.198 local terms energy: -68.363883 where: bonds (distance) C4'-P energy: -12.181 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -3.635 tors. eta vs tors. theta energy: -14.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -212.686108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.686108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.686108 (E_RNA) where: Base-Base interactions energy: -129.875 where: short stacking energy: -48.859 Base-Backbone interact. energy: -0.194 local terms energy: -82.617050 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -20.158 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: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -169.724008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.724008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.724008 (E_RNA) where: Base-Base interactions energy: -95.907 where: short stacking energy: -47.850 Base-Backbone interact. energy: -0.681 local terms energy: -73.136388 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -7.960 tors. eta vs tors. theta energy: -10.724 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: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -149.080677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.080677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.080677 (E_RNA) where: Base-Base interactions energy: -84.370 where: short stacking energy: -38.727 Base-Backbone interact. energy: -0.097 local terms energy: -64.613241 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -14.869 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -3.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -152.108333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.108333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.108333 (E_RNA) where: Base-Base interactions energy: -79.915 where: short stacking energy: -43.311 Base-Backbone interact. energy: -0.140 local terms energy: -72.054002 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -14.066 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -9.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -101.027396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.027396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.027396 (E_RNA) where: Base-Base interactions energy: -49.437 where: short stacking energy: -26.735 Base-Backbone interact. energy: -1.853 local terms energy: -49.737520 where: bonds (distance) C4'-P energy: -11.336 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -11.324 flat angles P-C4'-P energy: -8.044 tors. eta vs tors. theta energy: -0.594 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: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -93.659985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.659985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.659985 (E_RNA) where: Base-Base interactions energy: -31.756 where: short stacking energy: -22.731 Base-Backbone interact. energy: -0.102 local terms energy: -61.801836 where: bonds (distance) C4'-P energy: -12.006 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -6.405 tors. eta vs tors. theta energy: -9.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -87.979515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.979515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.979515 (E_RNA) where: Base-Base interactions energy: -36.473 where: short stacking energy: -25.343 Base-Backbone interact. energy: -0.347 local terms energy: -51.159096 where: bonds (distance) C4'-P energy: -12.680 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -7.488 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -1.181 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: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -258.575965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.575965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.575965 (E_RNA) where: Base-Base interactions energy: -170.549 where: short stacking energy: -66.597 Base-Backbone interact. energy: -0.391 local terms energy: -87.635667 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -23.481 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: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -243.087053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.087053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.087053 (E_RNA) where: Base-Base interactions energy: -168.569 where: short stacking energy: -44.024 Base-Backbone interact. energy: -0.250 local terms energy: -74.267202 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -12.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -228.620572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.620572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.620572 (E_RNA) where: Base-Base interactions energy: -146.358 where: short stacking energy: -65.942 Base-Backbone interact. energy: -0.121 local terms energy: -82.141742 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -18.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -229.584603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.584603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.584603 (E_RNA) where: Base-Base interactions energy: -156.361 where: short stacking energy: -65.154 Base-Backbone interact. energy: 0.537 local terms energy: -73.760768 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -7.131 tors. eta vs tors. theta energy: -15.922 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: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -170.467632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.467632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.467632 (E_RNA) where: Base-Base interactions energy: -95.523 where: short stacking energy: -55.076 Base-Backbone interact. energy: 0.800 local terms energy: -75.744583 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -9.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -161.633175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.633175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.633175 (E_RNA) where: Base-Base interactions energy: -91.756 where: short stacking energy: -40.302 Base-Backbone interact. energy: -0.085 local terms energy: -69.792924 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -7.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -139.255894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.255894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.255894 (E_RNA) where: Base-Base interactions energy: -78.360 where: short stacking energy: -29.193 Base-Backbone interact. energy: -0.188 local terms energy: -60.707780 where: bonds (distance) C4'-P energy: -10.487 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -8.178 tors. eta vs tors. theta energy: -7.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -96.571499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.571499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.571499 (E_RNA) where: Base-Base interactions energy: -36.485 where: short stacking energy: -31.967 Base-Backbone interact. energy: -0.368 local terms energy: -59.718228 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -2.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -83.471046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.471046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.471046 (E_RNA) where: Base-Base interactions energy: -31.517 where: short stacking energy: -23.152 Base-Backbone interact. energy: -0.346 local terms energy: -51.608683 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: 6.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -91.495585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.495585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.495585 (E_RNA) where: Base-Base interactions energy: -24.516 where: short stacking energy: -24.457 Base-Backbone interact. energy: -0.082 local terms energy: -66.898125 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -7.103 tors. eta vs tors. theta energy: -7.967 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: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -259.244963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.244963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.244963 (E_RNA) where: Base-Base interactions energy: -174.833 where: short stacking energy: -72.684 Base-Backbone interact. energy: -1.354 local terms energy: -83.058741 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -12.393 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -24.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -233.028748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.028748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.028748 (E_RNA) where: Base-Base interactions energy: -163.893 where: short stacking energy: -39.077 Base-Backbone interact. energy: -0.602 local terms energy: -68.532955 where: bonds (distance) C4'-P energy: -10.344 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -11.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -228.826689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.826689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.826689 (E_RNA) where: Base-Base interactions energy: -146.876 where: short stacking energy: -66.429 Base-Backbone interact. energy: -0.006 local terms energy: -81.944645 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -18.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -223.976733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.976733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.976733 (E_RNA) where: Base-Base interactions energy: -143.373 where: short stacking energy: -60.246 Base-Backbone interact. energy: -1.241 local terms energy: -79.362627 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -13.021 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: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -160.402230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.402230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.402230 (E_RNA) where: Base-Base interactions energy: -96.118 where: short stacking energy: -47.397 Base-Backbone interact. energy: -0.370 local terms energy: -63.913970 where: bonds (distance) C4'-P energy: -11.929 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -4.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -165.548801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.548801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.548801 (E_RNA) where: Base-Base interactions energy: -88.320 where: short stacking energy: -40.779 Base-Backbone interact. energy: -0.188 local terms energy: -77.040852 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -8.563 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: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -137.931614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.931614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.931614 (E_RNA) where: Base-Base interactions energy: -69.818 where: short stacking energy: -39.962 Base-Backbone interact. energy: -0.099 local terms energy: -68.014600 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -9.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -101.691720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.691720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.691720 (E_RNA) where: Base-Base interactions energy: -38.402 where: short stacking energy: -38.402 Base-Backbone interact. energy: -0.010 local terms energy: -63.279851 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -2.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -89.107866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.107866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.107866 (E_RNA) where: Base-Base interactions energy: -25.698 where: short stacking energy: -25.698 Base-Backbone interact. energy: -0.212 local terms energy: -63.197738 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -13.151 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -14.819 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: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -84.484506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.484506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.484506 (E_RNA) where: Base-Base interactions energy: -32.267 where: short stacking energy: -28.875 Base-Backbone interact. energy: 1.823 local terms energy: -54.040532 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: 0.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -257.867889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.867889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.867889 (E_RNA) where: Base-Base interactions energy: -166.702 where: short stacking energy: -65.733 Base-Backbone interact. energy: -0.263 local terms energy: -90.902770 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -23.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -235.384131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.384131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.384131 (E_RNA) where: Base-Base interactions energy: -162.737 where: short stacking energy: -57.789 Base-Backbone interact. energy: -1.060 local terms energy: -71.587355 where: bonds (distance) C4'-P energy: -12.499 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -15.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -235.378852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.378852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.378852 (E_RNA) where: Base-Base interactions energy: -146.567 where: short stacking energy: -68.287 Base-Backbone interact. energy: -0.064 local terms energy: -88.748621 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -25.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -243.178887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.178887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.178887 (E_RNA) where: Base-Base interactions energy: -152.844 where: short stacking energy: -68.422 Base-Backbone interact. energy: 0.451 local terms energy: -90.785657 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -23.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -170.341892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.341892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.341892 (E_RNA) where: Base-Base interactions energy: -99.615 where: short stacking energy: -41.310 Base-Backbone interact. energy: -0.812 local terms energy: -69.914128 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -8.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -169.179508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.179508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.179508 (E_RNA) where: Base-Base interactions energy: -106.325 where: short stacking energy: -38.421 Base-Backbone interact. energy: -2.462 local terms energy: -60.393400 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -8.662 tors. eta vs tors. theta energy: -6.083 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: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -110.323494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.323494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.323494 (E_RNA) where: Base-Base interactions energy: -49.683 where: short stacking energy: -34.195 Base-Backbone interact. energy: -1.148 local terms energy: -59.492347 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -9.402 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: -10.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -93.900988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.900988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.900988 (E_RNA) where: Base-Base interactions energy: -34.346 where: short stacking energy: -32.178 Base-Backbone interact. energy: 0.831 local terms energy: -60.385477 where: bonds (distance) C4'-P energy: -11.456 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -5.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -88.149255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.149255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.149255 (E_RNA) where: Base-Base interactions energy: -32.479 where: short stacking energy: -19.042 Base-Backbone interact. energy: -0.212 local terms energy: -55.458779 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -15.422 flat angles C4'-P-C4' energy: -10.672 flat angles P-C4'-P energy: -8.178 tors. eta vs tors. theta energy: -1.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -81.295473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.295473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.295473 (E_RNA) where: Base-Base interactions energy: -29.772 where: short stacking energy: -22.395 Base-Backbone interact. energy: 0.402 local terms energy: -51.926173 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -11.645 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: 0.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -256.437203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.437203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.437203 (E_RNA) where: Base-Base interactions energy: -166.060 where: short stacking energy: -65.863 Base-Backbone interact. energy: -1.335 local terms energy: -89.042034 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -23.907 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: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -243.218779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.218779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.218779 (E_RNA) where: Base-Base interactions energy: -153.950 where: short stacking energy: -73.050 Base-Backbone interact. energy: -0.725 local terms energy: -88.543934 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -11.674 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -27.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -225.034780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.034780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.034780 (E_RNA) where: Base-Base interactions energy: -152.117 where: short stacking energy: -50.815 Base-Backbone interact. energy: 0.187 local terms energy: -73.104146 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -9.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -231.519108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.519108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.519108 (E_RNA) where: Base-Base interactions energy: -152.930 where: short stacking energy: -56.842 Base-Backbone interact. energy: -0.025 local terms energy: -78.563491 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -16.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -162.422743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.422743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.422743 (E_RNA) where: Base-Base interactions energy: -102.751 where: short stacking energy: -61.719 Base-Backbone interact. energy: -0.050 local terms energy: -59.622193 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -13.566 flat angles P-C4'-P energy: -4.836 tors. eta vs tors. theta energy: -12.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -166.235150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.235150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.235150 (E_RNA) where: Base-Base interactions energy: -116.475 where: short stacking energy: -50.016 Base-Backbone interact. energy: -1.060 local terms energy: -48.700409 where: bonds (distance) C4'-P energy: -8.479 bonds (distance) P-C4' energy: -12.529 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -4.427 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: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -95.293428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.293428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.293428 (E_RNA) where: Base-Base interactions energy: -36.847 where: short stacking energy: -21.469 Base-Backbone interact. energy: -1.488 local terms energy: -56.957696 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -6.997 tors. eta vs tors. theta energy: 0.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -89.739587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.739587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.739587 (E_RNA) where: Base-Base interactions energy: -29.261 where: short stacking energy: -29.261 Base-Backbone interact. energy: -0.104 local terms energy: -60.373908 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -4.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -91.542788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.542788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.542788 (E_RNA) where: Base-Base interactions energy: -29.014 where: short stacking energy: -22.355 Base-Backbone interact. energy: -0.779 local terms energy: -61.749742 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -13.370 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -2.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -84.334791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.334791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.334791 (E_RNA) where: Base-Base interactions energy: -26.490 where: short stacking energy: -23.360 Base-Backbone interact. energy: -0.050 local terms energy: -57.794939 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -0.247 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: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -232.800907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.800907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.800907 (E_RNA) where: Base-Base interactions energy: -149.961 where: short stacking energy: -70.291 Base-Backbone interact. energy: -0.048 local terms energy: -82.792467 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -18.901 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: 2, replica: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -251.694082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.694082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.694082 (E_RNA) where: Base-Base interactions energy: -165.757 where: short stacking energy: -65.785 Base-Backbone interact. energy: -0.912 local terms energy: -85.025381 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -19.746 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: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -247.268459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.268459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.268459 (E_RNA) where: Base-Base interactions energy: -151.910 where: short stacking energy: -73.013 Base-Backbone interact. energy: 0.104 local terms energy: -95.462435 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -24.003 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: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -230.994081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.994081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.994081 (E_RNA) where: Base-Base interactions energy: -155.452 where: short stacking energy: -61.229 Base-Backbone interact. energy: -0.071 local terms energy: -75.470261 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -13.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -166.247958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.247958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.247958 (E_RNA) where: Base-Base interactions energy: -91.030 where: short stacking energy: -45.657 Base-Backbone interact. energy: -0.028 local terms energy: -75.190107 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -12.309 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -17.819 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: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -153.778939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.778939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.778939 (E_RNA) where: Base-Base interactions energy: -93.569 where: short stacking energy: -42.875 Base-Backbone interact. energy: -0.053 local terms energy: -60.156775 where: bonds (distance) C4'-P energy: -12.995 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -12.229 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -10.348 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: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -118.081862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.081862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.081862 (E_RNA) where: Base-Base interactions energy: -58.781 where: short stacking energy: -34.104 Base-Backbone interact. energy: -0.479 local terms energy: -58.822057 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -7.742 tors. eta vs tors. theta energy: -3.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -90.734567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.734567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.734567 (E_RNA) where: Base-Base interactions energy: -33.234 where: short stacking energy: -30.523 Base-Backbone interact. energy: -1.749 local terms energy: -55.751356 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -13.118 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -6.236 tors. eta vs tors. theta energy: -1.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -96.798175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.798175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.798175 (E_RNA) where: Base-Base interactions energy: -37.736 where: short stacking energy: -28.400 Base-Backbone interact. energy: -0.087 local terms energy: -58.974999 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -14.555 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: 0.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -87.416731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.416731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.416731 (E_RNA) where: Base-Base interactions energy: -30.870 where: short stacking energy: -27.202 Base-Backbone interact. energy: -0.215 local terms energy: -56.332246 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -6.369 tors. eta vs tors. theta energy: -0.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -235.524229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.524229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.524229 (E_RNA) where: Base-Base interactions energy: -151.962 where: short stacking energy: -69.421 Base-Backbone interact. energy: -0.750 local terms energy: -82.812414 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -14.319 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -18.785 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: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -242.964515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.964515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.964515 (E_RNA) where: Base-Base interactions energy: -163.032 where: short stacking energy: -63.968 Base-Backbone interact. energy: -0.488 local terms energy: -79.444654 where: bonds (distance) C4'-P energy: -12.802 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -17.808 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: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -247.815643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.815643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.815643 (E_RNA) where: Base-Base interactions energy: -170.014 where: short stacking energy: -58.087 Base-Backbone interact. energy: -0.130 local terms energy: -77.671493 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -16.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -229.217220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.217220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.217220 (E_RNA) where: Base-Base interactions energy: -147.607 where: short stacking energy: -57.176 Base-Backbone interact. energy: -0.301 local terms energy: -81.309183 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -14.242 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -18.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -153.692867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.692867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.692867 (E_RNA) where: Base-Base interactions energy: -85.651 where: short stacking energy: -44.968 Base-Backbone interact. energy: -0.146 local terms energy: -67.895376 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -13.545 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -8.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -168.600906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.600906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.600906 (E_RNA) where: Base-Base interactions energy: -95.939 where: short stacking energy: -56.530 Base-Backbone interact. energy: -0.024 local terms energy: -72.638051 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -13.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -114.707956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.707956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.707956 (E_RNA) where: Base-Base interactions energy: -52.400 where: short stacking energy: -28.053 Base-Backbone interact. energy: -0.355 local terms energy: -61.953608 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -13.837 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: -6.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -94.575614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.575614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.575614 (E_RNA) where: Base-Base interactions energy: -37.010 where: short stacking energy: -23.401 Base-Backbone interact. energy: -0.153 local terms energy: -57.412872 where: bonds (distance) C4'-P energy: -11.220 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -13.090 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: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -97.052109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.052109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.052109 (E_RNA) where: Base-Base interactions energy: -34.920 where: short stacking energy: -26.103 Base-Backbone interact. energy: -0.196 local terms energy: -61.936545 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -2.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -91.238617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.238617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.238617 (E_RNA) where: Base-Base interactions energy: -33.858 where: short stacking energy: -30.331 Base-Backbone interact. energy: -0.296 local terms energy: -57.084402 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -11.136 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -5.652 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: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -240.461362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.461362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.461362 (E_RNA) where: Base-Base interactions energy: -154.588 where: short stacking energy: -67.139 Base-Backbone interact. energy: -0.010 local terms energy: -85.863753 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -18.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -242.718610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.718610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.718610 (E_RNA) where: Base-Base interactions energy: -156.997 where: short stacking energy: -68.408 Base-Backbone interact. energy: 0.696 local terms energy: -86.417285 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -21.040 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: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -249.734123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.734123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.734123 (E_RNA) where: Base-Base interactions energy: -163.411 where: short stacking energy: -72.979 Base-Backbone interact. energy: -0.362 local terms energy: -85.960802 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -23.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -232.625023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.625023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.625023 (E_RNA) where: Base-Base interactions energy: -139.690 where: short stacking energy: -60.443 Base-Backbone interact. energy: 0.579 local terms energy: -93.513825 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -26.435 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: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -140.496050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.496050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.496050 (E_RNA) where: Base-Base interactions energy: -81.737 where: short stacking energy: -39.920 Base-Backbone interact. energy: -0.343 local terms energy: -58.415844 where: bonds (distance) C4'-P energy: -11.033 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -8.980 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: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -142.228231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.228231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.228231 (E_RNA) where: Base-Base interactions energy: -78.849 where: short stacking energy: -44.333 Base-Backbone interact. energy: -0.017 local terms energy: -63.361769 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -7.720 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: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -90.337723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.337723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.337723 (E_RNA) where: Base-Base interactions energy: -26.780 where: short stacking energy: -24.176 Base-Backbone interact. energy: -0.093 local terms energy: -63.465580 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -10.940 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: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -97.835290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.835290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.835290 (E_RNA) where: Base-Base interactions energy: -40.988 where: short stacking energy: -30.853 Base-Backbone interact. energy: -0.630 local terms energy: -56.217703 where: bonds (distance) C4'-P energy: -12.224 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -10.999 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -4.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -95.675706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.675706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.675706 (E_RNA) where: Base-Base interactions energy: -34.373 where: short stacking energy: -34.373 Base-Backbone interact. energy: -0.212 local terms energy: -61.090836 where: bonds (distance) C4'-P energy: -13.347 bonds (distance) P-C4' energy: -13.421 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -5.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -82.799667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.799667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.799667 (E_RNA) where: Base-Base interactions energy: -25.213 where: short stacking energy: -20.192 Base-Backbone interact. energy: -0.174 local terms energy: -57.413002 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -13.613 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -1.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -242.460073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.460073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.460073 (E_RNA) where: Base-Base interactions energy: -150.314 where: short stacking energy: -68.931 Base-Backbone interact. energy: -0.186 local terms energy: -91.959698 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -22.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -258.717759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.717759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.717759 (E_RNA) where: Base-Base interactions energy: -175.403 where: short stacking energy: -76.626 Base-Backbone interact. energy: 0.652 local terms energy: -83.967205 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -20.727 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: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -247.798907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.798907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.798907 (E_RNA) where: Base-Base interactions energy: -160.455 where: short stacking energy: -62.976 Base-Backbone interact. energy: -0.498 local terms energy: -86.845887 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -21.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -220.143921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.143921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.143921 (E_RNA) where: Base-Base interactions energy: -145.035 where: short stacking energy: -46.699 Base-Backbone interact. energy: -0.501 local terms energy: -74.607965 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -14.858 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -11.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -128.504546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.504546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.504546 (E_RNA) where: Base-Base interactions energy: -59.844 where: short stacking energy: -47.128 Base-Backbone interact. energy: -0.046 local terms energy: -68.614221 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -14.304 flat angles C4'-P-C4' energy: -13.648 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -11.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -144.175030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.175030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.175030 (E_RNA) where: Base-Base interactions energy: -90.333 where: short stacking energy: -38.504 Base-Backbone interact. energy: -0.249 local terms energy: -53.593334 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -8.241 flat angles P-C4'-P energy: -6.051 tors. eta vs tors. theta energy: -9.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -100.073457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.073457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.073457 (E_RNA) where: Base-Base interactions energy: -35.705 where: short stacking energy: -29.668 Base-Backbone interact. energy: -0.174 local terms energy: -64.194322 where: bonds (distance) C4'-P energy: -9.918 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -5.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -91.460274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.460274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.460274 (E_RNA) where: Base-Base interactions energy: -31.997 where: short stacking energy: -24.994 Base-Backbone interact. energy: -0.211 local terms energy: -59.252342 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -7.403 tors. eta vs tors. theta energy: -1.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -87.637137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.637137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.637137 (E_RNA) where: Base-Base interactions energy: -30.275 where: short stacking energy: -23.052 Base-Backbone interact. energy: -0.265 local terms energy: -57.096817 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -10.087 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -0.868 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: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -80.043416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.043416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.043416 (E_RNA) where: Base-Base interactions energy: -30.215 where: short stacking energy: -20.374 Base-Backbone interact. energy: -1.117 local terms energy: -48.711547 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -10.613 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: 5.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -256.527276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.527276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.527276 (E_RNA) where: Base-Base interactions energy: -173.980 where: short stacking energy: -75.965 Base-Backbone interact. energy: -0.016 local terms energy: -82.531150 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -20.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -243.518141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.518141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.518141 (E_RNA) where: Base-Base interactions energy: -156.282 where: short stacking energy: -79.624 Base-Backbone interact. energy: -0.274 local terms energy: -86.962613 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -24.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -240.635514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.635514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.635514 (E_RNA) where: Base-Base interactions energy: -163.774 where: short stacking energy: -62.026 Base-Backbone interact. energy: -0.272 local terms energy: -76.590149 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -13.588 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: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -223.830179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.830179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.830179 (E_RNA) where: Base-Base interactions energy: -150.112 where: short stacking energy: -62.459 Base-Backbone interact. energy: -0.406 local terms energy: -73.312491 where: bonds (distance) C4'-P energy: -13.677 bonds (distance) P-C4' energy: -13.011 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -19.584 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: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -109.735429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.735429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.735429 (E_RNA) where: Base-Base interactions energy: -41.747 where: short stacking energy: -27.207 Base-Backbone interact. energy: -0.348 local terms energy: -67.640680 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -1.555 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: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -116.859144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.859144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.859144 (E_RNA) where: Base-Base interactions energy: -57.784 where: short stacking energy: -40.991 Base-Backbone interact. energy: 1.277 local terms energy: -60.352627 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -16.247 flat angles P-C4'-P energy: -4.236 tors. eta vs tors. theta energy: -9.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -106.161533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.161533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.161533 (E_RNA) where: Base-Base interactions energy: -44.477 where: short stacking energy: -30.958 Base-Backbone interact. energy: -0.617 local terms energy: -61.067295 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -16.313 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -3.248 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: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -82.201771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.201771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.201771 (E_RNA) where: Base-Base interactions energy: -30.828 where: short stacking energy: -28.242 Base-Backbone interact. energy: -0.781 local terms energy: -50.592575 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -11.963 flat angles P-C4'-P energy: -4.435 tors. eta vs tors. theta energy: -4.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -103.778581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.778581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.778581 (E_RNA) where: Base-Base interactions energy: -36.668 where: short stacking energy: -36.668 Base-Backbone interact. energy: -0.207 local terms energy: -66.903123 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -5.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -81.296554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.296554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.296554 (E_RNA) where: Base-Base interactions energy: -29.646 where: short stacking energy: -20.439 Base-Backbone interact. energy: -0.345 local terms energy: -51.304975 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -8.406 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: 0.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -242.724329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.724329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.724329 (E_RNA) where: Base-Base interactions energy: -164.183 where: short stacking energy: -67.521 Base-Backbone interact. energy: 1.082 local terms energy: -79.623604 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -11.599 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: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -237.487374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.487374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.487374 (E_RNA) where: Base-Base interactions energy: -144.080 where: short stacking energy: -67.904 Base-Backbone interact. energy: -0.029 local terms energy: -93.378383 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -23.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -250.419171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.419171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.419171 (E_RNA) where: Base-Base interactions energy: -175.000 where: short stacking energy: -68.900 Base-Backbone interact. energy: -0.003 local terms energy: -75.416398 where: bonds (distance) C4'-P energy: -10.033 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -21.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -236.067747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.067747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.067747 (E_RNA) where: Base-Base interactions energy: -162.568 where: short stacking energy: -57.678 Base-Backbone interact. energy: 6.825 local terms energy: -80.324478 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -19.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -105.145989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.145989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.145989 (E_RNA) where: Base-Base interactions energy: -52.332 where: short stacking energy: -33.217 Base-Backbone interact. energy: -0.750 local terms energy: -52.063877 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -2.082 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -3.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -120.470091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.470091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.470091 (E_RNA) where: Base-Base interactions energy: -63.015 where: short stacking energy: -33.270 Base-Backbone interact. energy: -0.792 local terms energy: -56.662407 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -14.348 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -1.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -107.212464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.212464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.212464 (E_RNA) where: Base-Base interactions energy: -46.817 where: short stacking energy: -27.164 Base-Backbone interact. energy: -0.107 local terms energy: -60.287897 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -4.858 tors. eta vs tors. theta energy: -6.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -93.460999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.460999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.460999 (E_RNA) where: Base-Base interactions energy: -33.385 where: short stacking energy: -24.705 Base-Backbone interact. energy: -1.010 local terms energy: -59.066242 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -1.736 tors. eta vs tors. theta energy: -7.134 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: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -110.386637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.386637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.386637 (E_RNA) where: Base-Base interactions energy: -52.321 where: short stacking energy: -25.430 Base-Backbone interact. energy: 0.160 local terms energy: -58.225761 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -2.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -84.515607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.515607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.515607 (E_RNA) where: Base-Base interactions energy: -26.766 where: short stacking energy: -21.548 Base-Backbone interact. energy: -0.117 local terms energy: -57.632345 where: bonds (distance) C4'-P energy: -11.746 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -10.737 flat angles P-C4'-P energy: -8.118 tors. eta vs tors. theta energy: -6.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -254.441899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.441899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.441899 (E_RNA) where: Base-Base interactions energy: -168.624 where: short stacking energy: -53.171 Base-Backbone interact. energy: -1.063 local terms energy: -84.754851 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -15.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -221.837326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.837326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.837326 (E_RNA) where: Base-Base interactions energy: -136.176 where: short stacking energy: -63.035 Base-Backbone interact. energy: 0.911 local terms energy: -86.572392 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -22.754 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: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -235.806126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.806126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.806126 (E_RNA) where: Base-Base interactions energy: -155.656 where: short stacking energy: -52.564 Base-Backbone interact. energy: -0.390 local terms energy: -79.760434 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -16.208 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: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -198.922447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.922447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.922447 (E_RNA) where: Base-Base interactions energy: -125.667 where: short stacking energy: -48.998 Base-Backbone interact. energy: -0.121 local terms energy: -73.133969 where: bonds (distance) C4'-P energy: -11.357 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -13.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -154.473696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.473696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.473696 (E_RNA) where: Base-Base interactions energy: -96.232 where: short stacking energy: -35.875 Base-Backbone interact. energy: -1.611 local terms energy: -56.630865 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -10.106 flat angles P-C4'-P energy: -1.785 tors. eta vs tors. theta energy: -9.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -124.083589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.083589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.083589 (E_RNA) where: Base-Base interactions energy: -66.657 where: short stacking energy: -39.102 Base-Backbone interact. energy: -0.503 local terms energy: -56.923909 where: bonds (distance) C4'-P energy: -12.428 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -14.305 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -1.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -96.376783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.376783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.376783 (E_RNA) where: Base-Base interactions energy: -35.372 where: short stacking energy: -26.659 Base-Backbone interact. energy: -0.713 local terms energy: -60.291299 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -2.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -100.404671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.404671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.404671 (E_RNA) where: Base-Base interactions energy: -53.833 where: short stacking energy: -18.476 Base-Backbone interact. energy: -1.847 local terms energy: -44.724695 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -10.792 flat angles P-C4'-P energy: -1.948 tors. eta vs tors. theta energy: 2.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -117.011292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.011292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.011292 (E_RNA) where: Base-Base interactions energy: -51.813 where: short stacking energy: -23.908 Base-Backbone interact. energy: -0.452 local terms energy: -64.746297 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -0.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -84.217205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.217205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.217205 (E_RNA) where: Base-Base interactions energy: -40.866 where: short stacking energy: -28.690 Base-Backbone interact. energy: 0.490 local terms energy: -43.840976 where: bonds (distance) C4'-P energy: -9.303 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -6.927 flat angles P-C4'-P energy: -5.926 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: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -254.562123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.562123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.562123 (E_RNA) where: Base-Base interactions energy: -167.236 where: short stacking energy: -61.553 Base-Backbone interact. energy: -1.438 local terms energy: -85.887408 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -18.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -236.520747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.520747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.520747 (E_RNA) where: Base-Base interactions energy: -150.543 where: short stacking energy: -50.609 Base-Backbone interact. energy: -0.174 local terms energy: -85.803562 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -14.647 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -21.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -213.944354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.944354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.944354 (E_RNA) where: Base-Base interactions energy: -124.657 where: short stacking energy: -66.443 Base-Backbone interact. energy: -0.249 local terms energy: -89.037875 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -19.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -207.157985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.157985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.157985 (E_RNA) where: Base-Base interactions energy: -120.988 where: short stacking energy: -56.593 Base-Backbone interact. energy: -0.133 local terms energy: -86.036865 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -22.368 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: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -156.570603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.570603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.570603 (E_RNA) where: Base-Base interactions energy: -94.619 where: short stacking energy: -41.485 Base-Backbone interact. energy: -0.467 local terms energy: -61.484111 where: bonds (distance) C4'-P energy: -11.172 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -5.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -95.568626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.568626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.568626 (E_RNA) where: Base-Base interactions energy: -33.957 where: short stacking energy: -33.377 Base-Backbone interact. energy: -0.126 local terms energy: -61.485226 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -4.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -100.700877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.700877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.700877 (E_RNA) where: Base-Base interactions energy: -49.723 where: short stacking energy: -18.560 Base-Backbone interact. energy: -0.582 local terms energy: -50.395928 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -8.501 flat angles P-C4'-P energy: -8.056 tors. eta vs tors. theta energy: -3.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -108.149329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.149329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.149329 (E_RNA) where: Base-Base interactions energy: -43.374 where: short stacking energy: -27.605 Base-Backbone interact. energy: 1.750 local terms energy: -66.525338 where: bonds (distance) C4'-P energy: -8.373 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -5.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -103.252569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.252569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.252569 (E_RNA) where: Base-Base interactions energy: -45.008 where: short stacking energy: -25.753 Base-Backbone interact. energy: -0.254 local terms energy: -57.990628 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -6.619 tors. eta vs tors. theta energy: -3.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -76.688931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.688931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.688931 (E_RNA) where: Base-Base interactions energy: -26.948 where: short stacking energy: -18.771 Base-Backbone interact. energy: -0.469 local terms energy: -49.271328 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -5.016 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: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -250.337595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.337595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.337595 (E_RNA) where: Base-Base interactions energy: -165.091 where: short stacking energy: -68.315 Base-Backbone interact. energy: -0.073 local terms energy: -85.173835 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -23.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -238.041467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.041467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.041467 (E_RNA) where: Base-Base interactions energy: -148.630 where: short stacking energy: -64.719 Base-Backbone interact. energy: -0.376 local terms energy: -89.035491 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -16.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -214.731383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.731383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.731383 (E_RNA) where: Base-Base interactions energy: -124.844 where: short stacking energy: -58.657 Base-Backbone interact. energy: -0.204 local terms energy: -89.683548 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -21.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -208.151734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.151734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.151734 (E_RNA) where: Base-Base interactions energy: -130.923 where: short stacking energy: -55.892 Base-Backbone interact. energy: -0.305 local terms energy: -76.923880 where: bonds (distance) C4'-P energy: -11.431 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -19.074 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: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -156.149384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.149384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.149384 (E_RNA) where: Base-Base interactions energy: -93.762 where: short stacking energy: -42.139 Base-Backbone interact. energy: -0.059 local terms energy: -62.328793 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -8.881 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -8.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -105.769490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.769490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.769490 (E_RNA) where: Base-Base interactions energy: -45.631 where: short stacking energy: -31.844 Base-Backbone interact. energy: -0.138 local terms energy: -60.001061 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -12.524 flat angles C4'-P-C4' energy: -14.873 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -1.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -103.411408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.411408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.411408 (E_RNA) where: Base-Base interactions energy: -36.503 where: short stacking energy: -29.382 Base-Backbone interact. energy: -0.183 local terms energy: -66.725042 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -10.850 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -7.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -87.396285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.396285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.396285 (E_RNA) where: Base-Base interactions energy: -28.017 where: short stacking energy: -26.361 Base-Backbone interact. energy: 0.427 local terms energy: -59.806330 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -2.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -90.830999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.830999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.830999 (E_RNA) where: Base-Base interactions energy: -35.398 where: short stacking energy: -17.523 Base-Backbone interact. energy: -0.862 local terms energy: -54.570318 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -5.480 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: 44 Temperature: 1.350000 Total energy: -94.393587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.393587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.393587 (E_RNA) where: Base-Base interactions energy: -42.104 where: short stacking energy: -27.101 Base-Backbone interact. energy: -0.405 local terms energy: -51.884152 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -13.830 flat angles C4'-P-C4' energy: -9.092 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -4.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -253.193962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.193962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.193962 (E_RNA) where: Base-Base interactions energy: -169.658 where: short stacking energy: -56.854 Base-Backbone interact. energy: -0.320 local terms energy: -83.216067 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -15.310 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: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -231.118310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.118310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.118310 (E_RNA) where: Base-Base interactions energy: -156.370 where: short stacking energy: -53.019 Base-Backbone interact. energy: 0.235 local terms energy: -74.983029 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -13.124 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -12.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -218.591556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.591556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.591556 (E_RNA) where: Base-Base interactions energy: -128.861 where: short stacking energy: -65.040 Base-Backbone interact. energy: -0.020 local terms energy: -89.710869 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -17.264 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: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -213.766267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.766267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.766267 (E_RNA) where: Base-Base interactions energy: -135.538 where: short stacking energy: -65.410 Base-Backbone interact. energy: -0.800 local terms energy: -77.428195 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -13.566 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -16.947 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: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -169.801534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.801534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.801534 (E_RNA) where: Base-Base interactions energy: -90.585 where: short stacking energy: -42.756 Base-Backbone interact. energy: -0.826 local terms energy: -78.391168 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -15.697 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: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -110.764389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.764389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.764389 (E_RNA) where: Base-Base interactions energy: -43.651 where: short stacking energy: -34.063 Base-Backbone interact. energy: 0.397 local terms energy: -67.509894 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -6.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -104.717528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.717528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.717528 (E_RNA) where: Base-Base interactions energy: -45.970 where: short stacking energy: -39.899 Base-Backbone interact. energy: -0.111 local terms energy: -58.636600 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -4.678 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: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -98.108063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.108063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.108063 (E_RNA) where: Base-Base interactions energy: -43.757 where: short stacking energy: -27.688 Base-Backbone interact. energy: 0.460 local terms energy: -54.811386 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -14.009 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -1.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -82.148765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.148765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.148765 (E_RNA) where: Base-Base interactions energy: -28.888 where: short stacking energy: -22.375 Base-Backbone interact. energy: -0.591 local terms energy: -52.670057 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -6.266 tors. eta vs tors. theta energy: 2.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -93.365094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.365094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.365094 (E_RNA) where: Base-Base interactions energy: -47.835 where: short stacking energy: -17.378 Base-Backbone interact. energy: 2.127 local terms energy: -47.657551 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -14.319 flat angles P-C4'-P energy: -6.349 tors. eta vs tors. theta energy: 4.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -238.139786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.139786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.139786 (E_RNA) where: Base-Base interactions energy: -155.897 where: short stacking energy: -64.232 Base-Backbone interact. energy: -0.192 local terms energy: -82.051244 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -16.195 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: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -252.312834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.312834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.312834 (E_RNA) where: Base-Base interactions energy: -170.219 where: short stacking energy: -52.743 Base-Backbone interact. energy: 0.195 local terms energy: -82.289192 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -16.780 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: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -211.861985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.861985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.861985 (E_RNA) where: Base-Base interactions energy: -126.105 where: short stacking energy: -70.311 Base-Backbone interact. energy: -0.572 local terms energy: -85.184484 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -21.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -207.431653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.431653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.431653 (E_RNA) where: Base-Base interactions energy: -118.779 where: short stacking energy: -60.759 Base-Backbone interact. energy: -0.598 local terms energy: -88.054162 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -20.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -109.294345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.294345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.294345 (E_RNA) where: Base-Base interactions energy: -39.448 where: short stacking energy: -35.309 Base-Backbone interact. energy: -0.313 local terms energy: -69.533788 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -13.252 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -8.762 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: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -165.254979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.254979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.254979 (E_RNA) where: Base-Base interactions energy: -100.446 where: short stacking energy: -47.287 Base-Backbone interact. energy: -0.368 local terms energy: -64.440509 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -13.372 flat angles C4'-P-C4' energy: -12.465 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -13.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -123.571837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.571837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.571837 (E_RNA) where: Base-Base interactions energy: -58.972 where: short stacking energy: -39.114 Base-Backbone interact. energy: -0.223 local terms energy: -64.376582 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -6.031 tors. eta vs tors. theta energy: -11.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -78.424538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.424538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.424538 (E_RNA) where: Base-Base interactions energy: -27.378 where: short stacking energy: -17.007 Base-Backbone interact. energy: -0.191 local terms energy: -50.855686 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -11.261 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: 1.037 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: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -94.963988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.963988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.963988 (E_RNA) where: Base-Base interactions energy: -39.551 where: short stacking energy: -26.422 Base-Backbone interact. energy: -0.662 local terms energy: -54.750970 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -13.024 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -1.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -86.097645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.097645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.097645 (E_RNA) where: Base-Base interactions energy: -26.988 where: short stacking energy: -20.909 Base-Backbone interact. energy: -0.167 local terms energy: -58.943078 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -13.185 flat angles P-C4'-P energy: -4.233 tors. eta vs tors. theta energy: -5.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -255.854582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.854582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.854582 (E_RNA) where: Base-Base interactions energy: -182.383 where: short stacking energy: -62.768 Base-Backbone interact. energy: -0.094 local terms energy: -73.377783 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -10.566 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: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -238.657797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.657797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.657797 (E_RNA) where: Base-Base interactions energy: -160.457 where: short stacking energy: -59.335 Base-Backbone interact. energy: -0.026 local terms energy: -78.175276 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -16.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -218.757713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.757713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.757713 (E_RNA) where: Base-Base interactions energy: -129.953 where: short stacking energy: -66.881 Base-Backbone interact. energy: -0.032 local terms energy: -88.773051 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -21.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -210.727408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.727408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.727408 (E_RNA) where: Base-Base interactions energy: -121.343 where: short stacking energy: -59.055 Base-Backbone interact. energy: -0.032 local terms energy: -89.351946 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -20.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -103.968378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.968378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.968378 (E_RNA) where: Base-Base interactions energy: -49.311 where: short stacking energy: -32.438 Base-Backbone interact. energy: -1.230 local terms energy: -53.427644 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -10.655 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: 1.103 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: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -152.405066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.405066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.405066 (E_RNA) where: Base-Base interactions energy: -83.787 where: short stacking energy: -35.870 Base-Backbone interact. energy: -0.191 local terms energy: -68.426323 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -3.151 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: 47 Temperature: 1.200000 Total energy: -113.595549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.595549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.595549 (E_RNA) where: Base-Base interactions energy: -57.667 where: short stacking energy: -38.819 Base-Backbone interact. energy: -0.799 local terms energy: -55.129742 where: bonds (distance) C4'-P energy: -11.004 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -3.502 tors. eta vs tors. theta energy: -11.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -93.380376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.380376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.380376 (E_RNA) where: Base-Base interactions energy: -26.956 where: short stacking energy: -19.310 Base-Backbone interact. energy: -0.229 local terms energy: -66.195877 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -6.574 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: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -82.553130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.553130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.553130 (E_RNA) where: Base-Base interactions energy: -23.319 where: short stacking energy: -8.175 Base-Backbone interact. energy: -0.074 local terms energy: -59.159993 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -3.808 tors. eta vs tors. theta energy: -2.729 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: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -76.881658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.881658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.881658 (E_RNA) where: Base-Base interactions energy: -22.594 where: short stacking energy: -9.403 Base-Backbone interact. energy: -0.170 local terms energy: -54.118263 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: 7.519 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: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -250.299809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.299809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.299809 (E_RNA) where: Base-Base interactions energy: -167.633 where: short stacking energy: -67.455 Base-Backbone interact. energy: -0.570 local terms energy: -82.096505 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -14.507 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -20.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -257.207839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.207839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.207839 (E_RNA) where: Base-Base interactions energy: -178.310 where: short stacking energy: -51.158 Base-Backbone interact. energy: -0.566 local terms energy: -78.331535 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -13.613 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: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -204.733489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.733489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.733489 (E_RNA) where: Base-Base interactions energy: -129.061 where: short stacking energy: -61.832 Base-Backbone interact. energy: -0.373 local terms energy: -75.299255 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -13.965 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: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -203.402342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.402342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.402342 (E_RNA) where: Base-Base interactions energy: -123.998 where: short stacking energy: -56.426 Base-Backbone interact. energy: -0.329 local terms energy: -79.075353 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -6.098 tors. eta vs tors. theta energy: -16.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -150.457778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.457778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.457778 (E_RNA) where: Base-Base interactions energy: -88.441 where: short stacking energy: -37.859 Base-Backbone interact. energy: -0.231 local terms energy: -61.784856 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -8.038 tors. eta vs tors. theta energy: -9.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -126.898653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.898653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.898653 (E_RNA) where: Base-Base interactions energy: -70.402 where: short stacking energy: -42.618 Base-Backbone interact. energy: -0.165 local terms energy: -56.330779 where: bonds (distance) C4'-P energy: -9.610 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -13.764 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -5.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -112.281036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.281036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.281036 (E_RNA) where: Base-Base interactions energy: -50.077 where: short stacking energy: -24.415 Base-Backbone interact. energy: -0.446 local terms energy: -61.757483 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -12.438 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -4.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -96.145063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.145063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.145063 (E_RNA) where: Base-Base interactions energy: -35.689 where: short stacking energy: -17.055 Base-Backbone interact. energy: -0.173 local terms energy: -60.282956 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -7.560 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: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -85.855406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.855406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.855406 (E_RNA) where: Base-Base interactions energy: -28.103 where: short stacking energy: -28.103 Base-Backbone interact. energy: 0.371 local terms energy: -58.123654 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -10.020 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -6.821 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: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -137.482538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.482538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.482538 (E_RNA) where: Base-Base interactions energy: -75.113 where: short stacking energy: -30.792 Base-Backbone interact. energy: -0.504 local terms energy: -61.866202 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -7.755 tors. eta vs tors. theta energy: -1.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -263.078556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.078556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.078556 (E_RNA) where: Base-Base interactions energy: -183.788 where: short stacking energy: -62.694 Base-Backbone interact. energy: -0.105 local terms energy: -79.185442 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -16.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -265.481385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.481385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.481385 (E_RNA) where: Base-Base interactions energy: -187.378 where: short stacking energy: -65.181 Base-Backbone interact. energy: -0.470 local terms energy: -77.632874 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -13.817 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -18.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -198.114860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.114860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.114860 (E_RNA) where: Base-Base interactions energy: -110.456 where: short stacking energy: -53.294 Base-Backbone interact. energy: -0.005 local terms energy: -87.654189 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -18.048 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: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -192.627616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.627616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.627616 (E_RNA) where: Base-Base interactions energy: -117.165 where: short stacking energy: -50.175 Base-Backbone interact. energy: -0.243 local terms energy: -75.219348 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -14.469 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -12.301 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: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -175.868916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.868916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.868916 (E_RNA) where: Base-Base interactions energy: -102.289 where: short stacking energy: -40.089 Base-Backbone interact. energy: -0.383 local terms energy: -73.196460 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -8.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -135.046863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.046863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.046863 (E_RNA) where: Base-Base interactions energy: -72.627 where: short stacking energy: -32.929 Base-Backbone interact. energy: -0.321 local terms energy: -62.098833 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -7.065 tors. eta vs tors. theta energy: -1.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -104.603784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.603784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.603784 (E_RNA) where: Base-Base interactions energy: -49.478 where: short stacking energy: -25.756 Base-Backbone interact. energy: -0.047 local terms energy: -55.078984 where: bonds (distance) C4'-P energy: -11.739 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -6.733 tors. eta vs tors. theta energy: -1.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -101.293626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.293626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.293626 (E_RNA) where: Base-Base interactions energy: -50.483 where: short stacking energy: -21.981 Base-Backbone interact. energy: -0.128 local terms energy: -50.683278 where: bonds (distance) C4'-P energy: -13.368 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -3.871 tors. eta vs tors. theta energy: -1.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -90.087209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.087209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.087209 (E_RNA) where: Base-Base interactions energy: -41.481 where: short stacking energy: -21.593 Base-Backbone interact. energy: 0.106 local terms energy: -48.712180 where: bonds (distance) C4'-P energy: -7.569 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -0.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -125.447563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.447563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.447563 (E_RNA) where: Base-Base interactions energy: -70.035 where: short stacking energy: -36.750 Base-Backbone interact. energy: -0.139 local terms energy: -55.273327 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -13.739 flat angles C4'-P-C4' energy: -11.836 flat angles P-C4'-P energy: -7.524 tors. eta vs tors. theta energy: -7.096 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: 1, replica: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -258.980881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.980881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.980881 (E_RNA) where: Base-Base interactions energy: -176.593 where: short stacking energy: -57.813 Base-Backbone interact. energy: -0.152 local terms energy: -82.235663 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -12.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -259.325575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.325575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.325575 (E_RNA) where: Base-Base interactions energy: -178.403 where: short stacking energy: -60.979 Base-Backbone interact. energy: -0.115 local terms energy: -80.807405 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -18.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -205.360723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.360723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.360723 (E_RNA) where: Base-Base interactions energy: -122.063 where: short stacking energy: -61.509 Base-Backbone interact. energy: -0.673 local terms energy: -82.625306 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -19.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -194.360228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.360228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.360228 (E_RNA) where: Base-Base interactions energy: -119.202 where: short stacking energy: -61.297 Base-Backbone interact. energy: -0.846 local terms energy: -74.312539 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -13.129 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -18.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -160.000516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.000516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.000516 (E_RNA) where: Base-Base interactions energy: -104.937 where: short stacking energy: -43.241 Base-Backbone interact. energy: -1.812 local terms energy: -53.252112 where: bonds (distance) C4'-P energy: -8.454 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -13.185 flat angles P-C4'-P energy: -9.465 tors. eta vs tors. theta energy: -7.905 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: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -163.143551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.143551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.143551 (E_RNA) where: Base-Base interactions energy: -93.320 where: short stacking energy: -48.334 Base-Backbone interact. energy: -0.205 local terms energy: -69.619218 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -6.539 tors. eta vs tors. theta energy: -12.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -95.421325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.421325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.421325 (E_RNA) where: Base-Base interactions energy: -36.210 where: short stacking energy: -26.883 Base-Backbone interact. energy: -0.160 local terms energy: -59.050455 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -3.099 tors. eta vs tors. theta energy: -2.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -106.886152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.886152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.886152 (E_RNA) where: Base-Base interactions energy: -48.595 where: short stacking energy: -27.110 Base-Backbone interact. energy: -0.497 local terms energy: -57.794290 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: 3.031 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: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -103.317584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.317584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.317584 (E_RNA) where: Base-Base interactions energy: -48.070 where: short stacking energy: -13.061 Base-Backbone interact. energy: -0.647 local terms energy: -54.600788 where: bonds (distance) C4'-P energy: -10.894 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -9.408 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: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -83.668558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.668558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.668558 (E_RNA) where: Base-Base interactions energy: -34.368 where: short stacking energy: -20.868 Base-Backbone interact. energy: -0.281 local terms energy: -49.018982 where: bonds (distance) C4'-P energy: -13.939 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -8.885 flat angles P-C4'-P energy: -8.326 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: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -262.627234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.627234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.627234 (E_RNA) where: Base-Base interactions energy: -179.880 where: short stacking energy: -65.584 Base-Backbone interact. energy: -1.022 local terms energy: -81.724797 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -12.257 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: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -250.529869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.529869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.529869 (E_RNA) where: Base-Base interactions energy: -174.529 where: short stacking energy: -59.111 Base-Backbone interact. energy: -0.372 local terms energy: -75.628628 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -15.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -210.261150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.261150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.261150 (E_RNA) where: Base-Base interactions energy: -135.503 where: short stacking energy: -58.415 Base-Backbone interact. energy: -0.051 local terms energy: -74.706364 where: bonds (distance) C4'-P energy: -12.040 bonds (distance) P-C4' energy: -13.988 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -20.150 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: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -216.027438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.027438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.027438 (E_RNA) where: Base-Base interactions energy: -131.115 where: short stacking energy: -73.821 Base-Backbone interact. energy: -0.028 local terms energy: -84.884546 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -22.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -190.879087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.879087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.879087 (E_RNA) where: Base-Base interactions energy: -114.042 where: short stacking energy: -53.383 Base-Backbone interact. energy: -0.146 local terms energy: -76.691763 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -15.475 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -15.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -155.797557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.797557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.797557 (E_RNA) where: Base-Base interactions energy: -90.761 where: short stacking energy: -42.416 Base-Backbone interact. energy: -0.187 local terms energy: -64.849560 where: bonds (distance) C4'-P energy: -12.888 bonds (distance) P-C4' energy: -14.502 flat angles C4'-P-C4' energy: -15.129 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -8.985 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: 51 Temperature: 1.200000 Total energy: -96.939693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.939693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.939693 (E_RNA) where: Base-Base interactions energy: -35.465 where: short stacking energy: -32.092 Base-Backbone interact. energy: -0.176 local terms energy: -61.298424 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -8.699 flat angles P-C4'-P energy: -6.914 tors. eta vs tors. theta energy: -6.770 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: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -97.335143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.335143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.335143 (E_RNA) where: Base-Base interactions energy: -27.704 where: short stacking energy: -19.421 Base-Backbone interact. energy: -0.304 local terms energy: -69.326289 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -4.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -108.818131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.818131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.818131 (E_RNA) where: Base-Base interactions energy: -61.080 where: short stacking energy: -28.941 Base-Backbone interact. energy: -0.289 local terms energy: -47.448747 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -12.090 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -5.174 tors. eta vs tors. theta energy: -0.218 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: 10, replica: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -90.127559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.127559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.127559 (E_RNA) where: Base-Base interactions energy: -31.128 where: short stacking energy: -22.853 Base-Backbone interact. energy: -0.777 local terms energy: -58.223211 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -7.034 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -9.829 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: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -256.151199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.151199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.151199 (E_RNA) where: Base-Base interactions energy: -176.070 where: short stacking energy: -51.758 Base-Backbone interact. energy: -0.501 local terms energy: -79.579426 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -15.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -249.603294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.603294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.603294 (E_RNA) where: Base-Base interactions energy: -168.761 where: short stacking energy: -68.793 Base-Backbone interact. energy: -0.475 local terms energy: -80.367233 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -18.235 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: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -212.156840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.156840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.156840 (E_RNA) where: Base-Base interactions energy: -130.456 where: short stacking energy: -58.507 Base-Backbone interact. energy: -0.027 local terms energy: -81.674096 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -18.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -193.798129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.798129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.798129 (E_RNA) where: Base-Base interactions energy: -111.341 where: short stacking energy: -52.708 Base-Backbone interact. energy: -0.033 local terms energy: -82.424783 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -15.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -163.218047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.218047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.218047 (E_RNA) where: Base-Base interactions energy: -105.077 where: short stacking energy: -43.914 Base-Backbone interact. energy: -0.721 local terms energy: -57.420491 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -12.756 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -5.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -160.084629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.084629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.084629 (E_RNA) where: Base-Base interactions energy: -91.952 where: short stacking energy: -42.467 Base-Backbone interact. energy: 2.685 local terms energy: -70.816987 where: bonds (distance) C4'-P energy: -11.365 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -17.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -95.832342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.832342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.832342 (E_RNA) where: Base-Base interactions energy: -38.254 where: short stacking energy: -30.901 Base-Backbone interact. energy: 2.210 local terms energy: -59.788920 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -2.509 tors. eta vs tors. theta energy: -6.848 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: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -101.208917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.208917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.208917 (E_RNA) where: Base-Base interactions energy: -54.788 where: short stacking energy: -27.638 Base-Backbone interact. energy: 0.309 local terms energy: -46.729869 where: bonds (distance) C4'-P energy: -7.581 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -7.547 tors. eta vs tors. theta energy: -1.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -90.030959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.030959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.030959 (E_RNA) where: Base-Base interactions energy: -31.656 where: short stacking energy: -22.127 Base-Backbone interact. energy: -0.146 local terms energy: -58.229363 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -7.197 tors. eta vs tors. theta energy: -3.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -103.683001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.683001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.683001 (E_RNA) where: Base-Base interactions energy: -45.120 where: short stacking energy: -18.975 Base-Backbone interact. energy: -0.740 local terms energy: -57.822856 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -5.932 tors. eta vs tors. theta energy: -2.210 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: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -258.290776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.290776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.290776 (E_RNA) where: Base-Base interactions energy: -164.042 where: short stacking energy: -66.788 Base-Backbone interact. energy: -0.286 local terms energy: -93.962710 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -21.559 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: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -253.720543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.720543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.720543 (E_RNA) where: Base-Base interactions energy: -179.378 where: short stacking energy: -68.228 Base-Backbone interact. energy: -0.013 local terms energy: -74.329821 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -10.952 flat angles P-C4'-P energy: -8.289 tors. eta vs tors. theta energy: -19.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -230.930418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.930418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.930418 (E_RNA) where: Base-Base interactions energy: -138.571 where: short stacking energy: -61.625 Base-Backbone interact. energy: -0.554 local terms energy: -91.805325 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -23.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -203.898057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.898057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.898057 (E_RNA) where: Base-Base interactions energy: -134.973 where: short stacking energy: -59.817 Base-Backbone interact. energy: 1.130 local terms energy: -70.054965 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -12.179 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -13.032 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: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -197.150201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.150201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.150201 (E_RNA) where: Base-Base interactions energy: -120.020 where: short stacking energy: -55.920 Base-Backbone interact. energy: -0.097 local terms energy: -77.033370 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -13.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -155.300505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.300505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.300505 (E_RNA) where: Base-Base interactions energy: -97.221 where: short stacking energy: -44.788 Base-Backbone interact. energy: -0.468 local terms energy: -57.611737 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -9.707 flat angles C4'-P-C4' energy: -16.862 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -3.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -115.141064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.141064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.141064 (E_RNA) where: Base-Base interactions energy: -68.551 where: short stacking energy: -28.916 Base-Backbone interact. energy: -0.293 local terms energy: -46.296202 where: bonds (distance) C4'-P energy: -11.737 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -12.744 flat angles P-C4'-P energy: -5.099 tors. eta vs tors. theta energy: -1.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -108.627498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.627498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.627498 (E_RNA) where: Base-Base interactions energy: -56.751 where: short stacking energy: -25.107 Base-Backbone interact. energy: 0.494 local terms energy: -52.369794 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -12.853 flat angles P-C4'-P energy: -8.138 tors. eta vs tors. theta energy: 1.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -84.845988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.845988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.845988 (E_RNA) where: Base-Base interactions energy: -33.480 where: short stacking energy: -32.088 Base-Backbone interact. energy: 0.898 local terms energy: -52.264260 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -12.064 flat angles P-C4'-P energy: -5.357 tors. eta vs tors. theta energy: -1.070 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: 53 Temperature: 1.350000 Total energy: -81.445391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.445391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.445391 (E_RNA) where: Base-Base interactions energy: -19.296 where: short stacking energy: -10.202 Base-Backbone interact. energy: -0.366 local terms energy: -61.783838 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -13.445 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: 1.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -272.718580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.718580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.718580 (E_RNA) where: Base-Base interactions energy: -195.093 where: short stacking energy: -61.055 Base-Backbone interact. energy: 0.634 local terms energy: -78.259547 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -15.292 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: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -250.267888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.267888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.267888 (E_RNA) where: Base-Base interactions energy: -166.939 where: short stacking energy: -57.265 Base-Backbone interact. energy: -0.117 local terms energy: -83.211702 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -18.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -219.601538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.601538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.601538 (E_RNA) where: Base-Base interactions energy: -134.691 where: short stacking energy: -62.240 Base-Backbone interact. energy: -1.337 local terms energy: -83.573710 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -17.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -202.741605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.741605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.741605 (E_RNA) where: Base-Base interactions energy: -125.870 where: short stacking energy: -48.249 Base-Backbone interact. energy: -0.465 local terms energy: -76.406998 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -9.471 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: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -202.951317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.951317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.951317 (E_RNA) where: Base-Base interactions energy: -122.921 where: short stacking energy: -61.252 Base-Backbone interact. energy: -0.043 local terms energy: -79.986982 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -5.516 tors. eta vs tors. theta energy: -21.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -149.858572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.858572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.858572 (E_RNA) where: Base-Base interactions energy: -93.219 where: short stacking energy: -40.874 Base-Backbone interact. energy: -0.339 local terms energy: -56.300437 where: bonds (distance) C4'-P energy: -9.601 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -11.527 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -3.450 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: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -121.372088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.372088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.372088 (E_RNA) where: Base-Base interactions energy: -66.743 where: short stacking energy: -29.988 Base-Backbone interact. energy: 0.968 local terms energy: -55.597243 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -13.705 flat angles P-C4'-P energy: -8.944 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: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -90.733774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.733774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.733774 (E_RNA) where: Base-Base interactions energy: -27.829 where: short stacking energy: -15.652 Base-Backbone interact. energy: -2.381 local terms energy: -60.523961 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: 4.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -83.041288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.041288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.041288 (E_RNA) where: Base-Base interactions energy: -28.337 where: short stacking energy: -28.337 Base-Backbone interact. energy: 0.504 local terms energy: -55.207628 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -4.392 tors. eta vs tors. theta energy: -5.906 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: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -74.821017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.821017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.821017 (E_RNA) where: Base-Base interactions energy: -23.839 where: short stacking energy: -8.189 Base-Backbone interact. energy: -0.163 local terms energy: -50.819693 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -7.026 tors. eta vs tors. theta energy: 3.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -276.010125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.010125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.010125 (E_RNA) where: Base-Base interactions energy: -188.290 where: short stacking energy: -70.628 Base-Backbone interact. energy: -0.423 local terms energy: -87.297005 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -17.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -246.288287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.288287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.288287 (E_RNA) where: Base-Base interactions energy: -162.053 where: short stacking energy: -71.954 Base-Backbone interact. energy: -0.033 local terms energy: -84.202253 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -17.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -206.955048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.955048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.955048 (E_RNA) where: Base-Base interactions energy: -129.480 where: short stacking energy: -50.331 Base-Backbone interact. energy: -0.149 local terms energy: -77.326227 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -13.115 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -21.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -188.333525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.333525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.333525 (E_RNA) where: Base-Base interactions energy: -117.886 where: short stacking energy: -55.022 Base-Backbone interact. energy: -0.626 local terms energy: -69.821708 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -5.179 tors. eta vs tors. theta energy: -11.071 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: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -186.077077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.077077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.077077 (E_RNA) where: Base-Base interactions energy: -106.359 where: short stacking energy: -48.355 Base-Backbone interact. energy: -0.033 local terms energy: -79.685076 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -14.287 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: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -166.199551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.199551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.199551 (E_RNA) where: Base-Base interactions energy: -106.087 where: short stacking energy: -50.155 Base-Backbone interact. energy: -0.124 local terms energy: -59.988454 where: bonds (distance) C4'-P energy: -12.035 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -7.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -122.175664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.175664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.175664 (E_RNA) where: Base-Base interactions energy: -63.359 where: short stacking energy: -29.749 Base-Backbone interact. energy: -0.201 local terms energy: -58.615415 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -15.235 flat angles C4'-P-C4' energy: -13.272 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -0.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -102.625259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.625259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.625259 (E_RNA) where: Base-Base interactions energy: -50.560 where: short stacking energy: -39.370 Base-Backbone interact. energy: -0.109 local terms energy: -51.955851 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -11.412 flat angles C4'-P-C4' energy: -7.313 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -10.314 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: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -88.784607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.784607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.784607 (E_RNA) where: Base-Base interactions energy: -43.079 where: short stacking energy: -18.829 Base-Backbone interact. energy: -0.328 local terms energy: -45.377678 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -7.269 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: 4.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -82.701364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.701364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.701364 (E_RNA) where: Base-Base interactions energy: -24.544 where: short stacking energy: -17.430 Base-Backbone interact. energy: 1.084 local terms energy: -59.240950 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -13.795 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: 0.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -284.983598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.983598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.983598 (E_RNA) where: Base-Base interactions energy: -204.080 where: short stacking energy: -66.891 Base-Backbone interact. energy: -0.290 local terms energy: -80.614343 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -18.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -253.404731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.404731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.404731 (E_RNA) where: Base-Base interactions energy: -163.520 where: short stacking energy: -73.676 Base-Backbone interact. energy: -0.960 local terms energy: -88.924703 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -24.141 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: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -209.716224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.716224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.716224 (E_RNA) where: Base-Base interactions energy: -122.171 where: short stacking energy: -66.809 Base-Backbone interact. energy: -0.334 local terms energy: -87.210901 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -21.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -199.399403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.399403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.399403 (E_RNA) where: Base-Base interactions energy: -121.751 where: short stacking energy: -58.227 Base-Backbone interact. energy: -0.068 local terms energy: -77.581181 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -20.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -168.900152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.900152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.900152 (E_RNA) where: Base-Base interactions energy: -101.089 where: short stacking energy: -42.717 Base-Backbone interact. energy: -0.255 local terms energy: -67.556844 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -14.982 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: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -166.672709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.672709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.672709 (E_RNA) where: Base-Base interactions energy: -90.112 where: short stacking energy: -38.548 Base-Backbone interact. energy: 0.205 local terms energy: -76.766499 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -10.211 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: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -97.126010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.126010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.126010 (E_RNA) where: Base-Base interactions energy: -38.212 where: short stacking energy: -34.633 Base-Backbone interact. energy: -0.024 local terms energy: -58.890165 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -5.804 tors. eta vs tors. theta energy: -4.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -112.781576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.781576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.781576 (E_RNA) where: Base-Base interactions energy: -52.714 where: short stacking energy: -28.742 Base-Backbone interact. energy: -0.112 local terms energy: -59.955980 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -6.526 tors. eta vs tors. theta energy: -6.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -88.275077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.275077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.275077 (E_RNA) where: Base-Base interactions energy: -33.927 where: short stacking energy: -33.082 Base-Backbone interact. energy: -0.121 local terms energy: -54.226403 where: bonds (distance) C4'-P energy: -12.346 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -13.669 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -3.104 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: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -109.136768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.136768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.136768 (E_RNA) where: Base-Base interactions energy: -43.037 where: short stacking energy: -23.167 Base-Backbone interact. energy: 0.110 local terms energy: -66.209482 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -6.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -277.232809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.232809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.232809 (E_RNA) where: Base-Base interactions energy: -197.669 where: short stacking energy: -70.991 Base-Backbone interact. energy: -0.311 local terms energy: -79.252794 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -19.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -252.514930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.514930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.514930 (E_RNA) where: Base-Base interactions energy: -168.623 where: short stacking energy: -65.007 Base-Backbone interact. energy: -0.005 local terms energy: -83.886921 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -21.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -199.039443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.039443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.039443 (E_RNA) where: Base-Base interactions energy: -123.622 where: short stacking energy: -58.784 Base-Backbone interact. energy: -0.132 local terms energy: -75.285739 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -15.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -201.178079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.178079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.178079 (E_RNA) where: Base-Base interactions energy: -123.712 where: short stacking energy: -61.541 Base-Backbone interact. energy: -0.146 local terms energy: -77.320139 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -20.022 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: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -204.930534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.930534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.930534 (E_RNA) where: Base-Base interactions energy: -133.744 where: short stacking energy: -54.309 Base-Backbone interact. energy: -0.246 local terms energy: -70.941114 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -6.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -120.373870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.373870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.373870 (E_RNA) where: Base-Base interactions energy: -57.865 where: short stacking energy: -39.233 Base-Backbone interact. energy: 1.132 local terms energy: -63.640976 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -12.390 flat angles P-C4'-P energy: -5.757 tors. eta vs tors. theta energy: -5.453 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: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -99.541113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.541113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.541113 (E_RNA) where: Base-Base interactions energy: -44.107 where: short stacking energy: -28.561 Base-Backbone interact. energy: -0.171 local terms energy: -55.262405 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -6.404 flat angles P-C4'-P energy: -6.635 tors. eta vs tors. theta energy: -5.871 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: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -85.371998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.371998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.371998 (E_RNA) where: Base-Base interactions energy: -37.137 where: short stacking energy: -28.917 Base-Backbone interact. energy: -0.314 local terms energy: -47.921357 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -11.497 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -0.857 tors. eta vs tors. theta energy: -1.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -101.682039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.682039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.682039 (E_RNA) where: Base-Base interactions energy: -56.764 where: short stacking energy: -38.533 Base-Backbone interact. energy: -0.155 local terms energy: -44.762838 where: bonds (distance) C4'-P energy: -13.620 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -11.128 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: 2.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -81.938039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.938039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.938039 (E_RNA) where: Base-Base interactions energy: -33.311 where: short stacking energy: -17.044 Base-Backbone interact. energy: -0.553 local terms energy: -48.074152 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: 4.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -258.982272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.982272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.982272 (E_RNA) where: Base-Base interactions energy: -168.064 where: short stacking energy: -65.685 Base-Backbone interact. energy: -0.273 local terms energy: -90.645401 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -17.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -277.919938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.919938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.919938 (E_RNA) where: Base-Base interactions energy: -196.321 where: short stacking energy: -60.142 Base-Backbone interact. energy: -0.286 local terms energy: -81.313026 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -16.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -217.382553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.382553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.382553 (E_RNA) where: Base-Base interactions energy: -128.434 where: short stacking energy: -62.653 Base-Backbone interact. energy: -0.587 local terms energy: -88.361174 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -22.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -190.518142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.518142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.518142 (E_RNA) where: Base-Base interactions energy: -116.169 where: short stacking energy: -52.733 Base-Backbone interact. energy: -0.263 local terms energy: -74.086421 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -11.407 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: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -180.880037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.880037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.880037 (E_RNA) where: Base-Base interactions energy: -119.605 where: short stacking energy: -46.910 Base-Backbone interact. energy: -0.061 local terms energy: -61.214023 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -9.841 flat angles P-C4'-P energy: -7.065 tors. eta vs tors. theta energy: -10.027 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: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -112.335606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.335606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.335606 (E_RNA) where: Base-Base interactions energy: -60.734 where: short stacking energy: -36.890 Base-Backbone interact. energy: -0.006 local terms energy: -51.594623 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -10.423 flat angles P-C4'-P energy: -1.586 tors. eta vs tors. theta energy: -2.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -99.206470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.206470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.206470 (E_RNA) where: Base-Base interactions energy: -53.618 where: short stacking energy: -32.969 Base-Backbone interact. energy: -0.638 local terms energy: -44.950752 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -8.923 flat angles C4'-P-C4' energy: -11.312 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: 2.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -90.281181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.281181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.281181 (E_RNA) where: Base-Base interactions energy: -39.792 where: short stacking energy: -15.506 Base-Backbone interact. energy: -0.066 local terms energy: -50.423711 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -12.119 flat angles P-C4'-P energy: -8.055 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: 9, replica: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -99.066214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.066214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.066214 (E_RNA) where: Base-Base interactions energy: -48.151 where: short stacking energy: -8.559 Base-Backbone interact. energy: -0.283 local terms energy: -50.632643 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -13.181 flat angles P-C4'-P energy: -1.338 tors. eta vs tors. theta energy: -0.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -87.921566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.921566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.921566 (E_RNA) where: Base-Base interactions energy: -30.560 where: short stacking energy: -19.253 Base-Backbone interact. energy: -0.025 local terms energy: -57.336603 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -15.550 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: -3.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -259.025736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.025736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.025736 (E_RNA) where: Base-Base interactions energy: -174.506 where: short stacking energy: -61.203 Base-Backbone interact. energy: -0.469 local terms energy: -84.051054 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -17.649 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -17.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -261.111439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.111439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.111439 (E_RNA) where: Base-Base interactions energy: -177.807 where: short stacking energy: -54.163 Base-Backbone interact. energy: 0.027 local terms energy: -83.330791 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -14.980 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: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -203.638125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.638125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.638125 (E_RNA) where: Base-Base interactions energy: -130.709 where: short stacking energy: -49.030 Base-Backbone interact. energy: -0.034 local terms energy: -72.894794 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -12.353 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -15.003 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: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -204.580825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.580825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.580825 (E_RNA) where: Base-Base interactions energy: -127.829 where: short stacking energy: -55.324 Base-Backbone interact. energy: 0.468 local terms energy: -77.220579 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -10.093 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: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -198.023325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.023325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.023325 (E_RNA) where: Base-Base interactions energy: -123.605 where: short stacking energy: -52.235 Base-Backbone interact. energy: -0.271 local terms energy: -74.147251 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -12.256 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -17.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -101.306083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.306083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.306083 (E_RNA) where: Base-Base interactions energy: -40.715 where: short stacking energy: -23.423 Base-Backbone interact. energy: -0.280 local terms energy: -60.310418 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: 0.372 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: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -102.081574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.081574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.081574 (E_RNA) where: Base-Base interactions energy: -48.821 where: short stacking energy: -29.186 Base-Backbone interact. energy: 1.862 local terms energy: -55.123301 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -10.875 flat angles P-C4'-P energy: -7.983 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: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -91.310212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.310212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.310212 (E_RNA) where: Base-Base interactions energy: -44.521 where: short stacking energy: -15.667 Base-Backbone interact. energy: -1.083 local terms energy: -45.705663 where: bonds (distance) C4'-P energy: -10.683 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -5.723 tors. eta vs tors. theta energy: 1.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -103.938285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.938285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.938285 (E_RNA) where: Base-Base interactions energy: -55.096 where: short stacking energy: -15.270 Base-Backbone interact. energy: 0.525 local terms energy: -49.366673 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -3.681 flat angles C4'-P-C4' energy: -11.196 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -3.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -76.441076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.441076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.441076 (E_RNA) where: Base-Base interactions energy: -25.351 where: short stacking energy: -15.799 Base-Backbone interact. energy: -0.380 local terms energy: -50.710142 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -13.442 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -10.190 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: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -248.803607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.803607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.803607 (E_RNA) where: Base-Base interactions energy: -166.770 where: short stacking energy: -56.145 Base-Backbone interact. energy: -0.117 local terms energy: -81.916464 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -20.697 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: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -267.309612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.309612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.309612 (E_RNA) where: Base-Base interactions energy: -184.990 where: short stacking energy: -67.428 Base-Backbone interact. energy: -0.081 local terms energy: -82.238574 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -15.505 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: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -197.327592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.327592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.327592 (E_RNA) where: Base-Base interactions energy: -121.210 where: short stacking energy: -55.028 Base-Backbone interact. energy: -0.172 local terms energy: -75.944959 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -10.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -194.936544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.936544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.936544 (E_RNA) where: Base-Base interactions energy: -104.693 where: short stacking energy: -52.744 Base-Backbone interact. energy: -1.867 local terms energy: -88.375586 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -16.770 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: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -227.086991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.086991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.086991 (E_RNA) where: Base-Base interactions energy: -151.052 where: short stacking energy: -62.842 Base-Backbone interact. energy: -0.352 local terms energy: -75.683211 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -13.571 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: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -100.250881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.250881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.250881 (E_RNA) where: Base-Base interactions energy: -52.318 where: short stacking energy: -29.529 Base-Backbone interact. energy: -0.370 local terms energy: -47.562372 where: bonds (distance) C4'-P energy: -11.424 bonds (distance) P-C4' energy: -11.198 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: -2.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -107.224216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.224216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.224216 (E_RNA) where: Base-Base interactions energy: -48.160 where: short stacking energy: -47.422 Base-Backbone interact. energy: -0.518 local terms energy: -58.545609 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -13.238 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -8.957 tors. eta vs tors. theta energy: -2.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -95.169768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.169768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.169768 (E_RNA) where: Base-Base interactions energy: -31.553 where: short stacking energy: -25.566 Base-Backbone interact. energy: -1.419 local terms energy: -62.197854 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -5.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -92.618662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.618662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.618662 (E_RNA) where: Base-Base interactions energy: -34.824 where: short stacking energy: -23.552 Base-Backbone interact. energy: -0.159 local terms energy: -57.636238 where: bonds (distance) C4'-P energy: -8.709 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -14.247 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -4.056 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: 60 Temperature: 1.350000 Total energy: -111.675793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.675793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.675793 (E_RNA) where: Base-Base interactions energy: -49.618 where: short stacking energy: -28.446 Base-Backbone interact. energy: -0.108 local terms energy: -61.949635 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -13.356 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -10.203 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: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -255.866501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.866501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.866501 (E_RNA) where: Base-Base interactions energy: -163.345 where: short stacking energy: -75.628 Base-Backbone interact. energy: 0.362 local terms energy: -92.884057 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -25.560 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: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -262.634919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.634919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.634919 (E_RNA) where: Base-Base interactions energy: -178.284 where: short stacking energy: -63.266 Base-Backbone interact. energy: 0.600 local terms energy: -84.950739 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -17.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -204.356748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.356748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.356748 (E_RNA) where: Base-Base interactions energy: -123.313 where: short stacking energy: -57.223 Base-Backbone interact. energy: -0.043 local terms energy: -81.000477 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -11.217 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -18.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -197.069276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.069276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.069276 (E_RNA) where: Base-Base interactions energy: -125.513 where: short stacking energy: -44.720 Base-Backbone interact. energy: -0.862 local terms energy: -70.694966 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -12.714 flat angles P-C4'-P energy: -6.969 tors. eta vs tors. theta energy: -14.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -196.369442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.369442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.369442 (E_RNA) where: Base-Base interactions energy: -117.853 where: short stacking energy: -61.597 Base-Backbone interact. energy: -0.039 local terms energy: -78.477358 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -12.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -115.879509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.879509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.879509 (E_RNA) where: Base-Base interactions energy: -56.419 where: short stacking energy: -44.511 Base-Backbone interact. energy: 2.473 local terms energy: -61.932743 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -9.234 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -12.579 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: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -103.064687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.064687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.064687 (E_RNA) where: Base-Base interactions energy: -47.339 where: short stacking energy: -41.360 Base-Backbone interact. energy: -0.286 local terms energy: -55.439955 where: bonds (distance) C4'-P energy: -12.128 bonds (distance) P-C4' energy: -14.422 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -5.285 tors. eta vs tors. theta energy: -6.617 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: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -105.431200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.431200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.431200 (E_RNA) where: Base-Base interactions energy: -44.892 where: short stacking energy: -23.654 Base-Backbone interact. energy: -0.510 local terms energy: -60.029231 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -2.016 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: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -95.730989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.730989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.730989 (E_RNA) where: Base-Base interactions energy: -38.898 where: short stacking energy: -21.796 Base-Backbone interact. energy: -0.788 local terms energy: -56.044484 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: 4.910 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: 61 Temperature: 1.350000 Total energy: -75.789050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.789050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.789050 (E_RNA) where: Base-Base interactions energy: -23.136 where: short stacking energy: -17.268 Base-Backbone interact. energy: 0.955 local terms energy: -53.607722 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -13.580 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: 1.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -274.553038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.553038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.553038 (E_RNA) where: Base-Base interactions energy: -187.795 where: short stacking energy: -71.128 Base-Backbone interact. energy: -0.253 local terms energy: -86.505534 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -19.806 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: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -248.177124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.177124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.177124 (E_RNA) where: Base-Base interactions energy: -158.269 where: short stacking energy: -73.186 Base-Backbone interact. energy: -0.405 local terms energy: -89.502837 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -24.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -233.968241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.968241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.968241 (E_RNA) where: Base-Base interactions energy: -155.569 where: short stacking energy: -61.850 Base-Backbone interact. energy: -1.594 local terms energy: -76.804824 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -6.837 tors. eta vs tors. theta energy: -14.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -205.518702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.518702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.518702 (E_RNA) where: Base-Base interactions energy: -117.961 where: short stacking energy: -56.921 Base-Backbone interact. energy: -0.498 local terms energy: -87.060046 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -17.421 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: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -201.621228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.621228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.621228 (E_RNA) where: Base-Base interactions energy: -127.725 where: short stacking energy: -54.115 Base-Backbone interact. energy: -0.104 local terms energy: -73.792287 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -1.819 tors. eta vs tors. theta energy: -19.701 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: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -121.703780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.703780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.703780 (E_RNA) where: Base-Base interactions energy: -59.511 where: short stacking energy: -36.082 Base-Backbone interact. energy: -0.516 local terms energy: -61.676626 where: bonds (distance) C4'-P energy: -10.495 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -9.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -152.285660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.285660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.285660 (E_RNA) where: Base-Base interactions energy: -94.290 where: short stacking energy: -34.208 Base-Backbone interact. energy: -0.275 local terms energy: -57.720401 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -9.637 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -5.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -96.568255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.568255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.568255 (E_RNA) where: Base-Base interactions energy: -33.930 where: short stacking energy: -22.353 Base-Backbone interact. energy: -0.182 local terms energy: -62.456541 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -2.510 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: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -91.386195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.386195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.386195 (E_RNA) where: Base-Base interactions energy: -31.630 where: short stacking energy: -27.971 Base-Backbone interact. energy: -1.052 local terms energy: -58.704008 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -8.818 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -3.818 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: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -91.870610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.870610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.870610 (E_RNA) where: Base-Base interactions energy: -33.920 where: short stacking energy: -33.617 Base-Backbone interact. energy: 0.965 local terms energy: -58.914956 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -12.617 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: -1.005 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: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -270.014010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.014010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.014010 (E_RNA) where: Base-Base interactions energy: -188.047 where: short stacking energy: -69.408 Base-Backbone interact. energy: -0.012 local terms energy: -81.955313 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -19.348 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: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -245.787316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.787316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.787316 (E_RNA) where: Base-Base interactions energy: -167.213 where: short stacking energy: -66.802 Base-Backbone interact. energy: 0.151 local terms energy: -78.725459 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -11.996 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -21.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -222.518222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.518222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.518222 (E_RNA) where: Base-Base interactions energy: -141.862 where: short stacking energy: -70.277 Base-Backbone interact. energy: -0.212 local terms energy: -80.444505 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -18.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -194.000176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.000176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.000176 (E_RNA) where: Base-Base interactions energy: -112.174 where: short stacking energy: -55.931 Base-Backbone interact. energy: 2.241 local terms energy: -84.067426 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -14.870 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: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -194.106906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.106906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.106906 (E_RNA) where: Base-Base interactions energy: -117.731 where: short stacking energy: -57.090 Base-Backbone interact. energy: -0.102 local terms energy: -76.273988 where: bonds (distance) C4'-P energy: -11.579 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -13.689 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -22.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -187.055871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.055871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.055871 (E_RNA) where: Base-Base interactions energy: -103.084 where: short stacking energy: -50.312 Base-Backbone interact. energy: -0.132 local terms energy: -83.839598 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -19.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -95.304818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.304818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.304818 (E_RNA) where: Base-Base interactions energy: -44.425 where: short stacking energy: -33.995 Base-Backbone interact. energy: 0.578 local terms energy: -51.458147 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -11.300 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: 2.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -132.960133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.960133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.960133 (E_RNA) where: Base-Base interactions energy: -79.451 where: short stacking energy: -20.979 Base-Backbone interact. energy: -0.297 local terms energy: -53.212213 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -11.074 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: 3.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -88.238158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.238158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.238158 (E_RNA) where: Base-Base interactions energy: -32.184 where: short stacking energy: -22.238 Base-Backbone interact. energy: -0.213 local terms energy: -55.840901 where: bonds (distance) C4'-P energy: -10.858 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -12.279 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -4.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -82.747010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.747010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.747010 (E_RNA) where: Base-Base interactions energy: -40.195 where: short stacking energy: -30.040 Base-Backbone interact. energy: 0.387 local terms energy: -42.938305 where: bonds (distance) C4'-P energy: -13.463 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -10.882 flat angles P-C4'-P energy: -6.056 tors. eta vs tors. theta energy: 3.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -260.725713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.725713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.725713 (E_RNA) where: Base-Base interactions energy: -178.652 where: short stacking energy: -65.230 Base-Backbone interact. energy: -0.158 local terms energy: -81.915956 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -21.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -274.244016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.244016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.244016 (E_RNA) where: Base-Base interactions energy: -184.172 where: short stacking energy: -65.721 Base-Backbone interact. energy: -0.095 local terms energy: -89.976612 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -14.497 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: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -230.781974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.781974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.781974 (E_RNA) where: Base-Base interactions energy: -154.180 where: short stacking energy: -58.945 Base-Backbone interact. energy: 0.610 local terms energy: -77.212171 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -13.836 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -16.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -201.127325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.127325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.127325 (E_RNA) where: Base-Base interactions energy: -120.196 where: short stacking energy: -58.800 Base-Backbone interact. energy: -0.665 local terms energy: -80.266817 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -14.532 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: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -195.223795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.223795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.223795 (E_RNA) where: Base-Base interactions energy: -113.433 where: short stacking energy: -53.706 Base-Backbone interact. energy: -0.235 local terms energy: -81.555468 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -16.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -177.644058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.644058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.644058 (E_RNA) where: Base-Base interactions energy: -112.014 where: short stacking energy: -36.109 Base-Backbone interact. energy: 0.351 local terms energy: -65.981201 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -6.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -108.322845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.322845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.322845 (E_RNA) where: Base-Base interactions energy: -53.305 where: short stacking energy: -32.875 Base-Backbone interact. energy: -0.189 local terms energy: -54.828636 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -9.921 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -3.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -91.188432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.188432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.188432 (E_RNA) where: Base-Base interactions energy: -34.762 where: short stacking energy: -14.976 Base-Backbone interact. energy: -0.215 local terms energy: -56.211445 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: 5.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -96.842874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.842874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.842874 (E_RNA) where: Base-Base interactions energy: -37.679 where: short stacking energy: -30.651 Base-Backbone interact. energy: -1.300 local terms energy: -57.864107 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -12.660 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -2.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -93.986471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.986471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.986471 (E_RNA) where: Base-Base interactions energy: -45.882 where: short stacking energy: -22.006 Base-Backbone interact. energy: -0.866 local terms energy: -47.238381 where: bonds (distance) C4'-P energy: -9.693 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -8.000 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: 0.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -263.017574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.017574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.017574 (E_RNA) where: Base-Base interactions energy: -173.944 where: short stacking energy: -54.816 Base-Backbone interact. energy: -0.256 local terms energy: -88.817698 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -19.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -260.906012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.906012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.906012 (E_RNA) where: Base-Base interactions energy: -184.216 where: short stacking energy: -69.895 Base-Backbone interact. energy: -0.067 local terms energy: -76.623326 where: bonds (distance) C4'-P energy: -12.747 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -19.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -236.097227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.097227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.097227 (E_RNA) where: Base-Base interactions energy: -163.033 where: short stacking energy: -55.045 Base-Backbone interact. energy: -2.996 local terms energy: -70.068841 where: bonds (distance) C4'-P energy: -11.662 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -14.105 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: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -189.945040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.945040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.945040 (E_RNA) where: Base-Base interactions energy: -108.642 where: short stacking energy: -51.049 Base-Backbone interact. energy: -0.126 local terms energy: -81.176960 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -10.154 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: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -207.135254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.135254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.135254 (E_RNA) where: Base-Base interactions energy: -126.024 where: short stacking energy: -56.407 Base-Backbone interact. energy: -0.010 local terms energy: -81.102029 where: bonds (distance) C4'-P energy: -12.512 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -20.699 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: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -223.960816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.960816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.960816 (E_RNA) where: Base-Base interactions energy: -152.318 where: short stacking energy: -53.864 Base-Backbone interact. energy: -0.506 local terms energy: -71.136507 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -11.803 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -14.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -156.084906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.084906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.084906 (E_RNA) where: Base-Base interactions energy: -96.281 where: short stacking energy: -44.910 Base-Backbone interact. energy: 0.614 local terms energy: -60.417671 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -13.481 flat angles C4'-P-C4' energy: -10.769 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -6.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -99.871872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.871872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.871872 (E_RNA) where: Base-Base interactions energy: -55.044 where: short stacking energy: -31.221 Base-Backbone interact. energy: -0.270 local terms energy: -44.557819 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -0.835 tors. eta vs tors. theta energy: 4.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -93.517379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.517379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.517379 (E_RNA) where: Base-Base interactions energy: -36.111 where: short stacking energy: -37.037 Base-Backbone interact. energy: -0.403 local terms energy: -57.003798 where: bonds (distance) C4'-P energy: -11.038 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -10.224 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -10.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -86.604037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.604037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.604037 (E_RNA) where: Base-Base interactions energy: -35.424 where: short stacking energy: -21.903 Base-Backbone interact. energy: -0.488 local terms energy: -50.692485 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -10.600 flat angles P-C4'-P energy: -4.399 tors. eta vs tors. theta energy: 2.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -264.793008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.793008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.793008 (E_RNA) where: Base-Base interactions energy: -180.460 where: short stacking energy: -70.360 Base-Backbone interact. energy: 2.391 local terms energy: -86.723781 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -21.811 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: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -251.895266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.895266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.895266 (E_RNA) where: Base-Base interactions energy: -176.907 where: short stacking energy: -70.893 Base-Backbone interact. energy: -0.758 local terms energy: -74.230793 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: -15.413 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: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -245.496009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.496009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.496009 (E_RNA) where: Base-Base interactions energy: -176.236 where: short stacking energy: -69.519 Base-Backbone interact. energy: 1.006 local terms energy: -70.266028 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -13.314 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -6.251 tors. eta vs tors. theta energy: -15.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -202.501560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.501560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.501560 (E_RNA) where: Base-Base interactions energy: -124.018 where: short stacking energy: -52.208 Base-Backbone interact. energy: -0.161 local terms energy: -78.322326 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -15.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -212.645431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.645431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.645431 (E_RNA) where: Base-Base interactions energy: -145.865 where: short stacking energy: -66.867 Base-Backbone interact. energy: 2.217 local terms energy: -68.997452 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -13.521 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -15.106 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: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -190.474817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.474817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.474817 (E_RNA) where: Base-Base interactions energy: -114.276 where: short stacking energy: -61.678 Base-Backbone interact. energy: -0.462 local terms energy: -75.737219 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -8.227 tors. eta vs tors. theta energy: -15.826 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: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -138.108939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.108939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.108939 (E_RNA) where: Base-Base interactions energy: -70.374 where: short stacking energy: -36.404 Base-Backbone interact. energy: -0.741 local terms energy: -66.993503 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -8.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -101.012350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.012350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.012350 (E_RNA) where: Base-Base interactions energy: -37.019 where: short stacking energy: -31.463 Base-Backbone interact. energy: -1.434 local terms energy: -62.559691 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -4.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -104.160038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.160038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.160038 (E_RNA) where: Base-Base interactions energy: -46.741 where: short stacking energy: -24.667 Base-Backbone interact. energy: 1.469 local terms energy: -58.888312 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -13.883 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -1.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -81.453502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.453502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.453502 (E_RNA) where: Base-Base interactions energy: -30.093 where: short stacking energy: -28.103 Base-Backbone interact. energy: -0.205 local terms energy: -51.155131 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -12.677 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -6.204 tors. eta vs tors. theta energy: -3.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -268.323459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.323459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.323459 (E_RNA) where: Base-Base interactions energy: -184.799 where: short stacking energy: -70.811 Base-Backbone interact. energy: 0.489 local terms energy: -84.012811 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -17.296 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: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -249.408593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.408593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.408593 (E_RNA) where: Base-Base interactions energy: -169.233 where: short stacking energy: -63.753 Base-Backbone interact. energy: 0.389 local terms energy: -80.564963 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -15.701 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: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -236.985727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.985727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.985727 (E_RNA) where: Base-Base interactions energy: -161.778 where: short stacking energy: -66.642 Base-Backbone interact. energy: -0.636 local terms energy: -74.572360 where: bonds (distance) C4'-P energy: -11.577 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -17.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -226.582557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.582557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.582557 (E_RNA) where: Base-Base interactions energy: -156.165 where: short stacking energy: -56.966 Base-Backbone interact. energy: -0.045 local terms energy: -70.372098 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -14.234 flat angles P-C4'-P energy: -8.152 tors. eta vs tors. theta energy: -12.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -191.902499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.902499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.902499 (E_RNA) where: Base-Base interactions energy: -119.355 where: short stacking energy: -52.902 Base-Backbone interact. energy: -0.118 local terms energy: -72.428628 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -6.685 tors. eta vs tors. theta energy: -13.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -191.021419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.021419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.021419 (E_RNA) where: Base-Base interactions energy: -119.767 where: short stacking energy: -53.411 Base-Backbone interact. energy: 0.021 local terms energy: -71.274887 where: bonds (distance) C4'-P energy: -12.854 bonds (distance) P-C4' energy: -12.499 flat angles C4'-P-C4' energy: -12.892 flat angles P-C4'-P energy: -15.442 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: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -83.800170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.800170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.800170 (E_RNA) where: Base-Base interactions energy: -28.800 where: short stacking energy: -12.542 Base-Backbone interact. energy: 0.042 local terms energy: -55.041956 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -8.089 tors. eta vs tors. theta energy: 2.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -96.784154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.784154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.784154 (E_RNA) where: Base-Base interactions energy: -47.177 where: short stacking energy: -25.636 Base-Backbone interact. energy: -0.038 local terms energy: -49.568784 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -14.271 flat angles P-C4'-P energy: -5.277 tors. eta vs tors. theta energy: -1.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -88.540224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.540224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.540224 (E_RNA) where: Base-Base interactions energy: -41.666 where: short stacking energy: -13.855 Base-Backbone interact. energy: -1.151 local terms energy: -45.722878 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -12.432 flat angles C4'-P-C4' energy: -13.380 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: 6.452 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: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -85.316319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.316319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.316319 (E_RNA) where: Base-Base interactions energy: -22.925 where: short stacking energy: -22.380 Base-Backbone interact. energy: -0.146 local terms energy: -62.245244 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -12.405 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -3.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -266.691914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.691914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.691914 (E_RNA) where: Base-Base interactions energy: -183.448 where: short stacking energy: -72.182 Base-Backbone interact. energy: 1.223 local terms energy: -84.466149 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -20.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -246.858761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.858761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.858761 (E_RNA) where: Base-Base interactions energy: -152.082 where: short stacking energy: -70.661 Base-Backbone interact. energy: 0.240 local terms energy: -95.017060 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -22.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -223.664019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.664019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.664019 (E_RNA) where: Base-Base interactions energy: -144.123 where: short stacking energy: -53.998 Base-Backbone interact. energy: -1.224 local terms energy: -78.317228 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -11.818 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: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -222.210391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.210391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.210391 (E_RNA) where: Base-Base interactions energy: -141.295 where: short stacking energy: -65.808 Base-Backbone interact. energy: -0.472 local terms energy: -80.443118 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -16.324 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: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -185.046890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.046890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.046890 (E_RNA) where: Base-Base interactions energy: -113.702 where: short stacking energy: -57.132 Base-Backbone interact. energy: 0.061 local terms energy: -71.405423 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -11.053 flat angles C4'-P-C4' energy: -14.373 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -15.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -203.894849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.894849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.894849 (E_RNA) where: Base-Base interactions energy: -125.808 where: short stacking energy: -63.244 Base-Backbone interact. energy: -0.217 local terms energy: -77.869904 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -17.330 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: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -96.993212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.993212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.993212 (E_RNA) where: Base-Base interactions energy: -40.864 where: short stacking energy: -29.381 Base-Backbone interact. energy: -0.536 local terms energy: -55.592679 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -8.074 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -4.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -95.171312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.171312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.171312 (E_RNA) where: Base-Base interactions energy: -39.107 where: short stacking energy: -33.482 Base-Backbone interact. energy: -0.314 local terms energy: -55.750450 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -12.089 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -5.423 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: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -87.339323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.339323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.339323 (E_RNA) where: Base-Base interactions energy: -29.710 where: short stacking energy: -19.832 Base-Backbone interact. energy: -0.275 local terms energy: -57.354976 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -6.656 tors. eta vs tors. theta energy: -1.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -90.212753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.212753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.212753 (E_RNA) where: Base-Base interactions energy: -31.889 where: short stacking energy: -16.828 Base-Backbone interact. energy: -0.119 local terms energy: -58.205202 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -11.756 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -2.404 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: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -264.037697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.037697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.037697 (E_RNA) where: Base-Base interactions energy: -173.597 where: short stacking energy: -73.043 Base-Backbone interact. energy: -0.096 local terms energy: -90.344467 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -20.302 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: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -247.293692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.293692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.293692 (E_RNA) where: Base-Base interactions energy: -162.652 where: short stacking energy: -64.710 Base-Backbone interact. energy: -1.054 local terms energy: -83.587839 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -18.285 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: 69 Temperature: 1.000000 Total energy: -237.110783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.110783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.110783 (E_RNA) where: Base-Base interactions energy: -159.512 where: short stacking energy: -62.020 Base-Backbone interact. energy: -0.307 local terms energy: -77.291753 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -12.737 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -15.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -221.363359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.363359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.363359 (E_RNA) where: Base-Base interactions energy: -149.031 where: short stacking energy: -58.100 Base-Backbone interact. energy: -0.014 local terms energy: -72.317863 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -11.554 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -19.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -191.539474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.539474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.539474 (E_RNA) where: Base-Base interactions energy: -115.365 where: short stacking energy: -49.998 Base-Backbone interact. energy: -0.162 local terms energy: -76.013374 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -14.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -200.112954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.112954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.112954 (E_RNA) where: Base-Base interactions energy: -126.175 where: short stacking energy: -58.104 Base-Backbone interact. energy: -0.625 local terms energy: -73.312188 where: bonds (distance) C4'-P energy: -11.610 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -16.732 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: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -104.532937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.532937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.532937 (E_RNA) where: Base-Base interactions energy: -43.089 where: short stacking energy: -24.399 Base-Backbone interact. energy: -0.365 local terms energy: -61.078871 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -9.767 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: 1.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -98.341028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.341028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.341028 (E_RNA) where: Base-Base interactions energy: -48.826 where: short stacking energy: -24.546 Base-Backbone interact. energy: 4.506 local terms energy: -54.021041 where: bonds (distance) C4'-P energy: -10.191 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -11.841 flat angles P-C4'-P energy: -8.378 tors. eta vs tors. theta energy: -3.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -92.995732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.995732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.995732 (E_RNA) where: Base-Base interactions energy: -46.329 where: short stacking energy: -25.864 Base-Backbone interact. energy: -2.186 local terms energy: -44.481219 where: bonds (distance) C4'-P energy: -10.611 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -6.300 tors. eta vs tors. theta energy: 6.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -89.108043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.108043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.108043 (E_RNA) where: Base-Base interactions energy: -42.182 where: short stacking energy: -21.170 Base-Backbone interact. energy: -0.495 local terms energy: -46.431528 where: bonds (distance) C4'-P energy: -12.469 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: 5.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -267.088618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.088618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.088618 (E_RNA) where: Base-Base interactions energy: -180.384 where: short stacking energy: -65.554 Base-Backbone interact. energy: -0.169 local terms energy: -86.535798 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -20.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -235.725824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.725824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.725824 (E_RNA) where: Base-Base interactions energy: -158.541 where: short stacking energy: -64.623 Base-Backbone interact. energy: -0.914 local terms energy: -76.270566 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -13.590 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -20.050 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: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -239.818941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.818941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.818941 (E_RNA) where: Base-Base interactions energy: -155.944 where: short stacking energy: -72.449 Base-Backbone interact. energy: -0.333 local terms energy: -83.542524 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -21.072 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: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -204.904810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.904810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.904810 (E_RNA) where: Base-Base interactions energy: -131.554 where: short stacking energy: -56.062 Base-Backbone interact. energy: -0.359 local terms energy: -72.991632 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -7.009 tors. eta vs tors. theta energy: -12.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -195.409796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.409796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.409796 (E_RNA) where: Base-Base interactions energy: -117.129 where: short stacking energy: -42.950 Base-Backbone interact. energy: 0.678 local terms energy: -78.958134 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -14.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -192.042826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.042826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.042826 (E_RNA) where: Base-Base interactions energy: -115.874 where: short stacking energy: -52.038 Base-Backbone interact. energy: 1.541 local terms energy: -77.708914 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -12.870 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: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -97.626655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.626655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.626655 (E_RNA) where: Base-Base interactions energy: -42.492 where: short stacking energy: -27.635 Base-Backbone interact. energy: -0.206 local terms energy: -54.928490 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -8.984 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: 0.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -105.414751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.414751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.414751 (E_RNA) where: Base-Base interactions energy: -43.114 where: short stacking energy: -29.580 Base-Backbone interact. energy: -0.406 local terms energy: -61.894422 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -2.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -79.907554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.907554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.907554 (E_RNA) where: Base-Base interactions energy: -24.549 where: short stacking energy: -24.549 Base-Backbone interact. energy: -0.311 local terms energy: -55.047104 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -14.509 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -6.364 tors. eta vs tors. theta energy: -0.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -82.315132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.315132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.315132 (E_RNA) where: Base-Base interactions energy: -29.965 where: short stacking energy: -21.108 Base-Backbone interact. energy: -0.726 local terms energy: -51.623467 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -13.129 flat angles P-C4'-P energy: -5.751 tors. eta vs tors. theta energy: 1.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -258.820019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.820019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.820019 (E_RNA) where: Base-Base interactions energy: -178.324 where: short stacking energy: -60.664 Base-Backbone interact. energy: -0.139 local terms energy: -80.357092 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -15.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -239.332070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.332070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.332070 (E_RNA) where: Base-Base interactions energy: -158.482 where: short stacking energy: -48.683 Base-Backbone interact. energy: -0.049 local terms energy: -80.801403 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -11.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -227.553946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.553946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.553946 (E_RNA) where: Base-Base interactions energy: -146.794 where: short stacking energy: -64.694 Base-Backbone interact. energy: -1.116 local terms energy: -79.643928 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -14.980 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: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -225.011457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.011457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.011457 (E_RNA) where: Base-Base interactions energy: -141.835 where: short stacking energy: -62.040 Base-Backbone interact. energy: -0.075 local terms energy: -83.101522 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -19.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -202.186466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.186466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.186466 (E_RNA) where: Base-Base interactions energy: -126.359 where: short stacking energy: -56.487 Base-Backbone interact. energy: -0.079 local terms energy: -75.748148 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -16.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -199.972371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.972371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.972371 (E_RNA) where: Base-Base interactions energy: -117.601 where: short stacking energy: -52.109 Base-Backbone interact. energy: -0.561 local terms energy: -81.810404 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -19.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -113.949285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.949285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.949285 (E_RNA) where: Base-Base interactions energy: -56.765 where: short stacking energy: -30.687 Base-Backbone interact. energy: -0.137 local terms energy: -57.047050 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -3.197 tors. eta vs tors. theta energy: -4.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -173.647583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.647583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.647583 (E_RNA) where: Base-Base interactions energy: -108.875 where: short stacking energy: -29.316 Base-Backbone interact. energy: -2.283 local terms energy: -62.489329 where: bonds (distance) C4'-P energy: -10.019 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -8.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -87.340212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.340212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.340212 (E_RNA) where: Base-Base interactions energy: -28.441 where: short stacking energy: -26.196 Base-Backbone interact. energy: -0.020 local terms energy: -58.878712 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -10.464 flat angles C4'-P-C4' energy: -12.971 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -6.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -80.037809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.037809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.037809 (E_RNA) where: Base-Base interactions energy: -28.386 where: short stacking energy: -22.519 Base-Backbone interact. energy: -0.134 local terms energy: -51.517512 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -14.539 flat angles P-C4'-P energy: -3.338 tors. eta vs tors. theta energy: -0.237 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: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -249.033074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.033074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.033074 (E_RNA) where: Base-Base interactions energy: -159.164 where: short stacking energy: -56.495 Base-Backbone interact. energy: -0.085 local terms energy: -89.784034 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -18.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -269.071114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.071114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.071114 (E_RNA) where: Base-Base interactions energy: -186.775 where: short stacking energy: -75.316 Base-Backbone interact. energy: -0.035 local terms energy: -82.261682 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -17.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -229.019061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.019061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.019061 (E_RNA) where: Base-Base interactions energy: -146.634 where: short stacking energy: -66.863 Base-Backbone interact. energy: -0.004 local terms energy: -82.381561 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -17.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -205.569777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.569777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.569777 (E_RNA) where: Base-Base interactions energy: -132.854 where: short stacking energy: -52.647 Base-Backbone interact. energy: -0.352 local terms energy: -72.363793 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -10.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -176.177037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.177037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.177037 (E_RNA) where: Base-Base interactions energy: -108.613 where: short stacking energy: -48.135 Base-Backbone interact. energy: -0.029 local terms energy: -67.535356 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -6.599 tors. eta vs tors. theta energy: -14.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -188.283745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.283745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.283745 (E_RNA) where: Base-Base interactions energy: -109.137 where: short stacking energy: -48.236 Base-Backbone interact. energy: -0.035 local terms energy: -79.111684 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -15.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -189.045252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.045252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.045252 (E_RNA) where: Base-Base interactions energy: -132.917 where: short stacking energy: -37.358 Base-Backbone interact. energy: -0.150 local terms energy: -55.977675 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -2.058 tors. eta vs tors. theta energy: -8.280 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: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -86.421509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.421509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.421509 (E_RNA) where: Base-Base interactions energy: -26.217 where: short stacking energy: -21.934 Base-Backbone interact. energy: -0.402 local terms energy: -59.801920 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -12.548 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -3.502 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: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -99.300428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.300428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.300428 (E_RNA) where: Base-Base interactions energy: -44.807 where: short stacking energy: -17.262 Base-Backbone interact. energy: -0.102 local terms energy: -54.391748 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -7.532 tors. eta vs tors. theta energy: 2.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -84.208369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.208369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.208369 (E_RNA) where: Base-Base interactions energy: -30.853 where: short stacking energy: -21.869 Base-Backbone interact. energy: 1.889 local terms energy: -55.244349 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -1.486 tors. eta vs tors. theta energy: -0.733 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: 1, replica: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -245.391995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.391995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.391995 (E_RNA) where: Base-Base interactions energy: -160.309 where: short stacking energy: -70.822 Base-Backbone interact. energy: -0.142 local terms energy: -84.941047 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -20.205 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: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -276.137495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.137495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.137495 (E_RNA) where: Base-Base interactions energy: -188.065 where: short stacking energy: -71.627 Base-Backbone interact. energy: 1.025 local terms energy: -89.097567 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -18.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -234.955877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.955877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.955877 (E_RNA) where: Base-Base interactions energy: -154.979 where: short stacking energy: -56.295 Base-Backbone interact. energy: -0.131 local terms energy: -79.845546 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -20.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -204.685461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.685461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.685461 (E_RNA) where: Base-Base interactions energy: -135.137 where: short stacking energy: -54.013 Base-Backbone interact. energy: -0.252 local terms energy: -69.296967 where: bonds (distance) C4'-P energy: -11.030 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -8.074 tors. eta vs tors. theta energy: -15.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -216.575677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.575677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.575677 (E_RNA) where: Base-Base interactions energy: -129.171 where: short stacking energy: -63.624 Base-Backbone interact. energy: -0.093 local terms energy: -87.311080 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -19.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -180.260824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.260824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.260824 (E_RNA) where: Base-Base interactions energy: -110.199 where: short stacking energy: -48.729 Base-Backbone interact. energy: -0.071 local terms energy: -69.990823 where: bonds (distance) C4'-P energy: -12.527 bonds (distance) P-C4' energy: -13.563 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -14.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -200.604075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.604075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.604075 (E_RNA) where: Base-Base interactions energy: -134.449 where: short stacking energy: -50.208 Base-Backbone interact. energy: -0.129 local terms energy: -66.025866 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -12.776 flat angles P-C4'-P energy: -4.458 tors. eta vs tors. theta energy: -14.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -97.491702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.491702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.491702 (E_RNA) where: Base-Base interactions energy: -32.821 where: short stacking energy: -26.321 Base-Backbone interact. energy: -0.464 local terms energy: -64.206593 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -7.663 tors. eta vs tors. theta energy: -5.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -84.886425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.886425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.886425 (E_RNA) where: Base-Base interactions energy: -30.640 where: short stacking energy: -25.206 Base-Backbone interact. energy: -0.684 local terms energy: -53.562259 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -12.409 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: 1.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -79.709745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.709745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.709745 (E_RNA) where: Base-Base interactions energy: -21.720 where: short stacking energy: -21.837 Base-Backbone interact. energy: -0.221 local terms energy: -57.768617 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: 0.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -279.787002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.787002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.787002 (E_RNA) where: Base-Base interactions energy: -197.602 where: short stacking energy: -79.500 Base-Backbone interact. energy: -0.853 local terms energy: -81.332023 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -17.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -242.418816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.418816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.418816 (E_RNA) where: Base-Base interactions energy: -161.234 where: short stacking energy: -57.776 Base-Backbone interact. energy: -0.111 local terms energy: -81.073365 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -13.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -238.284434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.284434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.284434 (E_RNA) where: Base-Base interactions energy: -161.375 where: short stacking energy: -63.181 Base-Backbone interact. energy: -1.190 local terms energy: -75.719958 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -10.026 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -18.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -200.162567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.162567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.162567 (E_RNA) where: Base-Base interactions energy: -127.593 where: short stacking energy: -54.816 Base-Backbone interact. energy: -0.827 local terms energy: -71.742547 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: -13.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -195.583991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.583991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.583991 (E_RNA) where: Base-Base interactions energy: -125.469 where: short stacking energy: -53.506 Base-Backbone interact. energy: -0.378 local terms energy: -69.736984 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -12.061 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -15.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -191.829330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.829330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.829330 (E_RNA) where: Base-Base interactions energy: -107.284 where: short stacking energy: -48.588 Base-Backbone interact. energy: -0.081 local terms energy: -84.464057 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -13.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -196.082007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.082007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.082007 (E_RNA) where: Base-Base interactions energy: -131.458 where: short stacking energy: -53.506 Base-Backbone interact. energy: -0.113 local terms energy: -64.511099 where: bonds (distance) C4'-P energy: -10.049 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -13.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -94.716882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.716882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.716882 (E_RNA) where: Base-Base interactions energy: -37.740 where: short stacking energy: -20.392 Base-Backbone interact. energy: -0.033 local terms energy: -56.944071 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -3.626 tors. eta vs tors. theta energy: 0.059 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: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -95.601989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.601989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.601989 (E_RNA) where: Base-Base interactions energy: -47.124 where: short stacking energy: -19.883 Base-Backbone interact. energy: -0.661 local terms energy: -47.817181 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -13.634 flat angles P-C4'-P energy: -6.561 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: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -87.654155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.654155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.654155 (E_RNA) where: Base-Base interactions energy: -32.975 where: short stacking energy: -27.774 Base-Backbone interact. energy: -0.442 local terms energy: -54.236725 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -11.689 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -0.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -277.114901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.114901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.114901 (E_RNA) where: Base-Base interactions energy: -192.150 where: short stacking energy: -68.329 Base-Backbone interact. energy: -0.018 local terms energy: -84.947134 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -20.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -250.720591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.720591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.720591 (E_RNA) where: Base-Base interactions energy: -156.409 where: short stacking energy: -65.174 Base-Backbone interact. energy: -0.498 local terms energy: -93.813755 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -21.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -242.322224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.322224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.322224 (E_RNA) where: Base-Base interactions energy: -165.503 where: short stacking energy: -46.617 Base-Backbone interact. energy: -0.325 local terms energy: -76.493862 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -14.682 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -13.451 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: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -216.908919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.908919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.908919 (E_RNA) where: Base-Base interactions energy: -132.355 where: short stacking energy: -70.756 Base-Backbone interact. energy: -0.104 local terms energy: -84.449860 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -20.554 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: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -208.049938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.049938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.049938 (E_RNA) where: Base-Base interactions energy: -126.801 where: short stacking energy: -54.943 Base-Backbone interact. energy: -1.308 local terms energy: -79.940723 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -16.941 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: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -172.977666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.977666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.977666 (E_RNA) where: Base-Base interactions energy: -108.733 where: short stacking energy: -62.480 Base-Backbone interact. energy: -0.054 local terms energy: -64.190735 where: bonds (distance) C4'-P energy: -9.795 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -13.114 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -17.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -207.036430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.036430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.036430 (E_RNA) where: Base-Base interactions energy: -137.459 where: short stacking energy: -44.990 Base-Backbone interact. energy: 0.881 local terms energy: -70.459252 where: bonds (distance) C4'-P energy: -12.198 bonds (distance) P-C4' energy: -11.481 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -16.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -89.941983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.941983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.941983 (E_RNA) where: Base-Base interactions energy: -44.081 where: short stacking energy: -29.673 Base-Backbone interact. energy: 0.895 local terms energy: -46.756319 where: bonds (distance) C4'-P energy: -12.508 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -5.303 tors. eta vs tors. theta energy: 1.698 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: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -87.101829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.101829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.101829 (E_RNA) where: Base-Base interactions energy: -40.422 where: short stacking energy: -26.792 Base-Backbone interact. energy: -1.432 local terms energy: -45.248053 where: bonds (distance) C4'-P energy: -11.689 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -4.560 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -0.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -90.634100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.634100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.634100 (E_RNA) where: Base-Base interactions energy: -32.247 where: short stacking energy: -23.134 Base-Backbone interact. energy: -0.311 local terms energy: -58.076843 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -3.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -287.184297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.184297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.184297 (E_RNA) where: Base-Base interactions energy: -196.959 where: short stacking energy: -73.610 Base-Backbone interact. energy: -0.768 local terms energy: -89.457553 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -19.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -243.861213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.861213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.861213 (E_RNA) where: Base-Base interactions energy: -160.725 where: short stacking energy: -58.886 Base-Backbone interact. energy: -0.125 local terms energy: -83.010820 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -15.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -250.653519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.653519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.653519 (E_RNA) where: Base-Base interactions energy: -174.299 where: short stacking energy: -69.262 Base-Backbone interact. energy: -0.190 local terms energy: -76.164947 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -13.317 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -16.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -193.693653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.693653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.693653 (E_RNA) where: Base-Base interactions energy: -123.662 where: short stacking energy: -58.603 Base-Backbone interact. energy: -0.300 local terms energy: -69.731200 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -9.448 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -16.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -196.207221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.207221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.207221 (E_RNA) where: Base-Base interactions energy: -120.854 where: short stacking energy: -53.074 Base-Backbone interact. energy: -0.453 local terms energy: -74.900487 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -15.168 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -18.204 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: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -187.154892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.154892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.154892 (E_RNA) where: Base-Base interactions energy: -122.486 where: short stacking energy: -55.804 Base-Backbone interact. energy: -0.132 local terms energy: -64.536535 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -15.345 flat angles C4'-P-C4' energy: -10.798 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: -16.237 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: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -197.705432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.705432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.705432 (E_RNA) where: Base-Base interactions energy: -139.417 where: short stacking energy: -53.168 Base-Backbone interact. energy: -0.443 local terms energy: -57.845140 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -11.127 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -9.382 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: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -119.606254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.606254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.606254 (E_RNA) where: Base-Base interactions energy: -64.157 where: short stacking energy: -36.862 Base-Backbone interact. energy: -0.246 local terms energy: -55.203522 where: bonds (distance) C4'-P energy: -13.230 bonds (distance) P-C4' energy: -13.596 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -2.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -89.346754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.346754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.346754 (E_RNA) where: Base-Base interactions energy: -32.985 where: short stacking energy: -25.108 Base-Backbone interact. energy: -0.368 local terms energy: -55.993286 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: 0.902 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: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -116.373831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.373831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.373831 (E_RNA) where: Base-Base interactions energy: -46.865 where: short stacking energy: -29.832 Base-Backbone interact. energy: -0.115 local terms energy: -69.394627 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -5.180 tors. eta vs tors. theta energy: -11.796 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: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -275.828483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.828483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.828483 (E_RNA) where: Base-Base interactions energy: -196.909 where: short stacking energy: -71.397 Base-Backbone interact. energy: -0.164 local terms energy: -78.755199 where: bonds (distance) C4'-P energy: -12.296 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -14.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -257.816313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.816313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.816313 (E_RNA) where: Base-Base interactions energy: -176.683 where: short stacking energy: -64.814 Base-Backbone interact. energy: -0.506 local terms energy: -80.626975 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -17.561 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: 77 Temperature: 1.000000 Total energy: -240.255427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.255427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.255427 (E_RNA) where: Base-Base interactions energy: -158.174 where: short stacking energy: -53.551 Base-Backbone interact. energy: -0.785 local terms energy: -81.296104 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -13.375 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -22.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -201.594572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.594572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.594572 (E_RNA) where: Base-Base interactions energy: -120.614 where: short stacking energy: -59.526 Base-Backbone interact. energy: -0.682 local terms energy: -80.298625 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -7.387 tors. eta vs tors. theta energy: -21.441 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: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -177.573178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.573178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.573178 (E_RNA) where: Base-Base interactions energy: -107.098 where: short stacking energy: -53.384 Base-Backbone interact. energy: 0.483 local terms energy: -70.957893 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -14.091 flat angles P-C4'-P energy: -8.693 tors. eta vs tors. theta energy: -13.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -176.546743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.546743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.546743 (E_RNA) where: Base-Base interactions energy: -109.728 where: short stacking energy: -46.823 Base-Backbone interact. energy: -0.151 local terms energy: -66.668109 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -6.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -177.274716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.274716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.274716 (E_RNA) where: Base-Base interactions energy: -109.100 where: short stacking energy: -50.556 Base-Backbone interact. energy: -0.737 local terms energy: -67.438179 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -9.375 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: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -99.696908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.696908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.696908 (E_RNA) where: Base-Base interactions energy: -38.860 where: short stacking energy: -38.860 Base-Backbone interact. energy: -0.097 local terms energy: -60.739719 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -11.965 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -9.017 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: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -85.178241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.178241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.178241 (E_RNA) where: Base-Base interactions energy: -33.546 where: short stacking energy: -26.784 Base-Backbone interact. energy: 0.349 local terms energy: -51.981954 where: bonds (distance) C4'-P energy: -13.754 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -11.450 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: 2.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -76.523842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.523842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.523842 (E_RNA) where: Base-Base interactions energy: -25.291 where: short stacking energy: -21.434 Base-Backbone interact. energy: -1.321 local terms energy: -49.912300 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -5.265 tors. eta vs tors. theta energy: 2.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -260.861137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.861137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.861137 (E_RNA) where: Base-Base interactions energy: -176.450 where: short stacking energy: -62.976 Base-Backbone interact. energy: -0.965 local terms energy: -83.446299 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -13.978 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -18.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -275.013514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.013514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.013514 (E_RNA) where: Base-Base interactions energy: -196.547 where: short stacking energy: -72.998 Base-Backbone interact. energy: 0.379 local terms energy: -78.845397 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -16.331 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -15.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -233.943005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.943005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.943005 (E_RNA) where: Base-Base interactions energy: -150.222 where: short stacking energy: -54.139 Base-Backbone interact. energy: -0.717 local terms energy: -83.003908 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -21.111 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: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -202.778983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.778983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.778983 (E_RNA) where: Base-Base interactions energy: -123.809 where: short stacking energy: -64.132 Base-Backbone interact. energy: -0.054 local terms energy: -78.916275 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -17.277 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: 78 Temperature: 1.100000 Total energy: -192.097822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.097822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.097822 (E_RNA) where: Base-Base interactions energy: -119.840 where: short stacking energy: -65.853 Base-Backbone interact. energy: -0.052 local terms energy: -72.206774 where: bonds (distance) C4'-P energy: -11.804 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -17.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -165.550530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.550530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.550530 (E_RNA) where: Base-Base interactions energy: -93.758 where: short stacking energy: -39.978 Base-Backbone interact. energy: -0.138 local terms energy: -71.654172 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -9.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -175.322315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.322315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.322315 (E_RNA) where: Base-Base interactions energy: -106.340 where: short stacking energy: -40.889 Base-Backbone interact. energy: -0.364 local terms energy: -68.618435 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -10.817 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -8.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -108.940107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.940107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.940107 (E_RNA) where: Base-Base interactions energy: -50.886 where: short stacking energy: -36.494 Base-Backbone interact. energy: 0.648 local terms energy: -58.701712 where: bonds (distance) C4'-P energy: -12.499 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -9.934 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -6.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -93.546824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.546824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.546824 (E_RNA) where: Base-Base interactions energy: -40.355 where: short stacking energy: -23.378 Base-Backbone interact. energy: -0.530 local terms energy: -52.662037 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -13.581 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -0.547 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: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -85.766929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.766929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.766929 (E_RNA) where: Base-Base interactions energy: -29.449 where: short stacking energy: -28.955 Base-Backbone interact. energy: -0.567 local terms energy: -55.750976 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -12.681 flat angles P-C4'-P energy: -7.759 tors. eta vs tors. theta energy: -3.471 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: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -248.928322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.928322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.928322 (E_RNA) where: Base-Base interactions energy: -166.114 where: short stacking energy: -74.328 Base-Backbone interact. energy: -0.001 local terms energy: -82.813542 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -7.093 tors. eta vs tors. theta energy: -21.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -273.902355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.902355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.902355 (E_RNA) where: Base-Base interactions energy: -187.942 where: short stacking energy: -75.472 Base-Backbone interact. energy: -1.217 local terms energy: -84.742859 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -18.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -229.763726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.763726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.763726 (E_RNA) where: Base-Base interactions energy: -147.168 where: short stacking energy: -63.439 Base-Backbone interact. energy: -0.009 local terms energy: -82.586771 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -16.869 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: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -195.257280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.257280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.257280 (E_RNA) where: Base-Base interactions energy: -122.982 where: short stacking energy: -46.684 Base-Backbone interact. energy: 0.010 local terms energy: -72.285044 where: bonds (distance) C4'-P energy: -9.966 bonds (distance) P-C4' energy: -14.170 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -14.995 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: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -182.338882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.338882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.338882 (E_RNA) where: Base-Base interactions energy: -103.596 where: short stacking energy: -56.112 Base-Backbone interact. energy: -0.093 local terms energy: -78.649121 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -13.691 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -14.712 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: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -209.951965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.951965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.951965 (E_RNA) where: Base-Base interactions energy: -131.195 where: short stacking energy: -48.862 Base-Backbone interact. energy: -0.227 local terms energy: -78.530784 where: bonds (distance) C4'-P energy: -13.348 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -12.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -183.564619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.564619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.564619 (E_RNA) where: Base-Base interactions energy: -104.683 where: short stacking energy: -55.558 Base-Backbone interact. energy: 0.155 local terms energy: -79.036620 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -6.821 tors. eta vs tors. theta energy: -17.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -89.830304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.830304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.830304 (E_RNA) where: Base-Base interactions energy: -31.502 where: short stacking energy: -24.807 Base-Backbone interact. energy: 0.367 local terms energy: -58.695897 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -12.147 flat angles P-C4'-P energy: -4.282 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: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -86.013515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.013515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.013515 (E_RNA) where: Base-Base interactions energy: -25.888 where: short stacking energy: -22.435 Base-Backbone interact. energy: -0.048 local terms energy: -60.077276 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -11.818 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -3.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -85.649099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.649099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.649099 (E_RNA) where: Base-Base interactions energy: -37.107 where: short stacking energy: -26.748 Base-Backbone interact. energy: -0.554 local terms energy: -47.988270 where: bonds (distance) C4'-P energy: -10.089 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: 0.785 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: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -283.619797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.619797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.619797 (E_RNA) where: Base-Base interactions energy: -191.736 where: short stacking energy: -69.229 Base-Backbone interact. energy: -0.983 local terms energy: -90.900743 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -19.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -242.919432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.919432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.919432 (E_RNA) where: Base-Base interactions energy: -160.443 where: short stacking energy: -73.846 Base-Backbone interact. energy: -0.304 local terms energy: -82.171951 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -11.950 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -22.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -234.487326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.487326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.487326 (E_RNA) where: Base-Base interactions energy: -156.810 where: short stacking energy: -67.392 Base-Backbone interact. energy: -0.079 local terms energy: -77.598892 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -14.517 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -18.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -208.796491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.796491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.796491 (E_RNA) where: Base-Base interactions energy: -121.092 where: short stacking energy: -62.701 Base-Backbone interact. energy: -0.067 local terms energy: -87.637497 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -21.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -219.419376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.419376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.419376 (E_RNA) where: Base-Base interactions energy: -144.125 where: short stacking energy: -48.522 Base-Backbone interact. energy: -0.136 local terms energy: -75.158602 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -13.346 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -16.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -131.567250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.567250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.567250 (E_RNA) where: Base-Base interactions energy: -64.072 where: short stacking energy: -31.782 Base-Backbone interact. energy: -0.734 local terms energy: -66.761677 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -8.410 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: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -183.296541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.296541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.296541 (E_RNA) where: Base-Base interactions energy: -117.348 where: short stacking energy: -44.268 Base-Backbone interact. energy: -1.783 local terms energy: -64.165413 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -9.315 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: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -92.288138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.288138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.288138 (E_RNA) where: Base-Base interactions energy: -47.404 where: short stacking energy: -19.141 Base-Backbone interact. energy: -0.499 local terms energy: -44.385769 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -9.621 flat angles P-C4'-P energy: -7.126 tors. eta vs tors. theta energy: 3.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -102.126886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.126886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.126886 (E_RNA) where: Base-Base interactions energy: -45.936 where: short stacking energy: -20.168 Base-Backbone interact. energy: 0.582 local terms energy: -56.773124 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -11.594 flat angles P-C4'-P energy: -13.286 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: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -76.428288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.428288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.428288 (E_RNA) where: Base-Base interactions energy: -27.335 where: short stacking energy: -20.619 Base-Backbone interact. energy: -0.733 local terms energy: -48.360166 where: bonds (distance) C4'-P energy: -9.729 bonds (distance) P-C4' energy: -13.469 flat angles C4'-P-C4' energy: -13.688 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -0.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -282.646942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.646942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.646942 (E_RNA) where: Base-Base interactions energy: -191.311 where: short stacking energy: -76.426 Base-Backbone interact. energy: 1.006 local terms energy: -92.342270 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -19.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -250.693184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.693184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.693184 (E_RNA) where: Base-Base interactions energy: -165.592 where: short stacking energy: -57.022 Base-Backbone interact. energy: -0.291 local terms energy: -84.809794 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -20.038 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: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -255.071801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.071801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.071801 (E_RNA) where: Base-Base interactions energy: -173.243 where: short stacking energy: -64.438 Base-Backbone interact. energy: -0.463 local terms energy: -81.365590 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -19.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -229.437635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.437635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.437635 (E_RNA) where: Base-Base interactions energy: -152.525 where: short stacking energy: -57.485 Base-Backbone interact. energy: -0.089 local terms energy: -76.823662 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -16.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -191.707744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.707744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.707744 (E_RNA) where: Base-Base interactions energy: -114.100 where: short stacking energy: -54.357 Base-Backbone interact. energy: 0.694 local terms energy: -78.301915 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -20.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -151.653730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.653730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.653730 (E_RNA) where: Base-Base interactions energy: -83.546 where: short stacking energy: -50.483 Base-Backbone interact. energy: -0.091 local terms energy: -68.017018 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -13.294 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -9.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -100.377698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.377698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.377698 (E_RNA) where: Base-Base interactions energy: -38.238 where: short stacking energy: -30.034 Base-Backbone interact. energy: 2.907 local terms energy: -65.046575 where: bonds (distance) C4'-P energy: -11.736 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -4.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -100.420567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.420567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.420567 (E_RNA) where: Base-Base interactions energy: -41.648 where: short stacking energy: -35.636 Base-Backbone interact. energy: -0.164 local terms energy: -58.609098 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -13.147 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -1.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -97.117754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.117754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.117754 (E_RNA) where: Base-Base interactions energy: -51.193 where: short stacking energy: -23.290 Base-Backbone interact. energy: -1.340 local terms energy: -44.584446 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -14.024 flat angles C4'-P-C4' energy: -14.390 flat angles P-C4'-P energy: -2.489 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: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -92.231851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.231851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.231851 (E_RNA) where: Base-Base interactions energy: -30.184 where: short stacking energy: -30.184 Base-Backbone interact. energy: -0.003 local terms energy: -62.045359 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -10.542 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -5.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -253.494237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.494237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.494237 (E_RNA) where: Base-Base interactions energy: -168.847 where: short stacking energy: -71.077 Base-Backbone interact. energy: -0.049 local terms energy: -84.598313 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -11.176 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: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -265.129658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.129658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.129658 (E_RNA) where: Base-Base interactions energy: -181.558 where: short stacking energy: -73.949 Base-Backbone interact. energy: -0.033 local terms energy: -83.538432 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -17.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -259.370903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.370903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.370903 (E_RNA) where: Base-Base interactions energy: -175.591 where: short stacking energy: -64.400 Base-Backbone interact. energy: -0.308 local terms energy: -83.472143 where: bonds (distance) C4'-P energy: -13.107 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -22.080 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: 82 Temperature: 1.050000 Total energy: -222.731404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.731404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.731404 (E_RNA) where: Base-Base interactions energy: -152.490 where: short stacking energy: -48.695 Base-Backbone interact. energy: -0.172 local terms energy: -70.069577 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -11.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -195.987710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.987710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.987710 (E_RNA) where: Base-Base interactions energy: -125.735 where: short stacking energy: -55.960 Base-Backbone interact. energy: -0.353 local terms energy: -69.899054 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -5.408 tors. eta vs tors. theta energy: -15.734 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: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -153.515135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.515135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.515135 (E_RNA) where: Base-Base interactions energy: -85.984 where: short stacking energy: -37.351 Base-Backbone interact. energy: 0.566 local terms energy: -68.097831 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -7.814 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: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -127.382937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.382937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.382937 (E_RNA) where: Base-Base interactions energy: -73.936 where: short stacking energy: -30.955 Base-Backbone interact. energy: -0.166 local terms energy: -53.280760 where: bonds (distance) C4'-P energy: -11.523 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -2.236 tors. eta vs tors. theta energy: -5.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -107.169885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.169885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.169885 (E_RNA) where: Base-Base interactions energy: -51.779 where: short stacking energy: -36.376 Base-Backbone interact. energy: -0.198 local terms energy: -55.192804 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -7.754 flat angles P-C4'-P energy: -7.757 tors. eta vs tors. theta energy: -4.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -91.790501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.790501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.790501 (E_RNA) where: Base-Base interactions energy: -29.940 where: short stacking energy: -29.940 Base-Backbone interact. energy: -0.821 local terms energy: -61.029429 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -3.532 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: 82 Temperature: 1.350000 Total energy: -81.337897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.337897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.337897 (E_RNA) where: Base-Base interactions energy: -33.178 where: short stacking energy: -24.736 Base-Backbone interact. energy: -0.715 local terms energy: -47.445235 where: bonds (distance) C4'-P energy: -9.407 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -8.486 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -0.763 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: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -262.613400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.613400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.613400 (E_RNA) where: Base-Base interactions energy: -175.102 where: short stacking energy: -73.546 Base-Backbone interact. energy: -0.107 local terms energy: -87.404985 where: bonds (distance) C4'-P energy: -13.050 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -21.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -263.992479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.992479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.992479 (E_RNA) where: Base-Base interactions energy: -176.339 where: short stacking energy: -64.016 Base-Backbone interact. energy: -0.111 local terms energy: -87.542646 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -16.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -274.516767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.516767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.516767 (E_RNA) where: Base-Base interactions energy: -196.778 where: short stacking energy: -74.125 Base-Backbone interact. energy: 0.260 local terms energy: -77.998688 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -17.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -232.236725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.236725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.236725 (E_RNA) where: Base-Base interactions energy: -149.370 where: short stacking energy: -57.712 Base-Backbone interact. energy: -0.278 local terms energy: -82.588703 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -2.872 tors. eta vs tors. theta energy: -20.559 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: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -210.114765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.114765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.114765 (E_RNA) where: Base-Base interactions energy: -141.954 where: short stacking energy: -62.162 Base-Backbone interact. energy: 2.687 local terms energy: -70.847314 where: bonds (distance) C4'-P energy: -11.232 bonds (distance) P-C4' energy: -11.637 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: -19.493 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: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -181.405231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.405231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.405231 (E_RNA) where: Base-Base interactions energy: -106.796 where: short stacking energy: -53.875 Base-Backbone interact. energy: -0.494 local terms energy: -74.115929 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -16.068 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: 83 Temperature: 1.200000 Total energy: -163.500358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.500358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.500358 (E_RNA) where: Base-Base interactions energy: -98.578 where: short stacking energy: -47.923 Base-Backbone interact. energy: -0.122 local terms energy: -64.799694 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -7.140 tors. eta vs tors. theta energy: -8.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -93.140667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.140667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.140667 (E_RNA) where: Base-Base interactions energy: -31.517 where: short stacking energy: -30.355 Base-Backbone interact. energy: -0.186 local terms energy: -61.437310 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -14.011 flat angles P-C4'-P energy: -7.127 tors. eta vs tors. theta energy: -7.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -90.413654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.413654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.413654 (E_RNA) where: Base-Base interactions energy: -32.703 where: short stacking energy: -25.722 Base-Backbone interact. energy: -0.732 local terms energy: -56.978149 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -10.493 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: 0.020 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: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -91.141183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.141183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.141183 (E_RNA) where: Base-Base interactions energy: -39.262 where: short stacking energy: -18.225 Base-Backbone interact. energy: -0.472 local terms energy: -51.406776 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -12.278 flat angles P-C4'-P energy: -1.874 tors. eta vs tors. theta energy: -5.617 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: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -259.318132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.318132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.318132 (E_RNA) where: Base-Base interactions energy: -180.252 where: short stacking energy: -64.216 Base-Backbone interact. energy: -1.207 local terms energy: -77.859450 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -12.781 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: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -259.675867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.675867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.675867 (E_RNA) where: Base-Base interactions energy: -177.645 where: short stacking energy: -72.635 Base-Backbone interact. energy: -0.008 local terms energy: -82.023000 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -13.347 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -23.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -256.211715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.211715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.211715 (E_RNA) where: Base-Base interactions energy: -171.483 where: short stacking energy: -64.729 Base-Backbone interact. energy: -0.049 local terms energy: -84.679706 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -17.379 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: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -217.638761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.638761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.638761 (E_RNA) where: Base-Base interactions energy: -135.682 where: short stacking energy: -52.635 Base-Backbone interact. energy: -0.453 local terms energy: -81.503503 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -20.265 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: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -191.579625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.579625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.579625 (E_RNA) where: Base-Base interactions energy: -116.547 where: short stacking energy: -58.509 Base-Backbone interact. energy: -0.004 local terms energy: -75.028492 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -10.905 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -16.801 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: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -212.297510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.297510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.297510 (E_RNA) where: Base-Base interactions energy: -141.266 where: short stacking energy: -48.524 Base-Backbone interact. energy: -0.950 local terms energy: -70.081004 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -10.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -179.497079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.497079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.497079 (E_RNA) where: Base-Base interactions energy: -109.482 where: short stacking energy: -47.134 Base-Backbone interact. energy: -0.011 local terms energy: -70.003320 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -11.144 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -15.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -100.565991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.565991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.565991 (E_RNA) where: Base-Base interactions energy: -49.777 where: short stacking energy: -32.707 Base-Backbone interact. energy: -0.136 local terms energy: -50.653273 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -10.837 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -5.638 tors. eta vs tors. theta energy: -2.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -91.943121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.943121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.943121 (E_RNA) where: Base-Base interactions energy: -36.230 where: short stacking energy: -28.297 Base-Backbone interact. energy: 0.031 local terms energy: -55.744519 where: bonds (distance) C4'-P energy: -11.427 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -0.702 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: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -85.804798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.804798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.804798 (E_RNA) where: Base-Base interactions energy: -40.625 where: short stacking energy: -13.250 Base-Backbone interact. energy: -0.916 local terms energy: -44.263734 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -1.667 tors. eta vs tors. theta energy: 3.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -264.418293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.418293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.418293 (E_RNA) where: Base-Base interactions energy: -177.801 where: short stacking energy: -66.663 Base-Backbone interact. energy: -0.524 local terms energy: -86.093297 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -21.067 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: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -269.112894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.112894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.112894 (E_RNA) where: Base-Base interactions energy: -194.274 where: short stacking energy: -70.887 Base-Backbone interact. energy: 1.771 local terms energy: -76.609995 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -17.904 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: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -238.300773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.300773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.300773 (E_RNA) where: Base-Base interactions energy: -156.298 where: short stacking energy: -64.665 Base-Backbone interact. energy: -0.005 local terms energy: -81.997462 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -12.995 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -22.146 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: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -228.177191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.177191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.177191 (E_RNA) where: Base-Base interactions energy: -152.669 where: short stacking energy: -54.571 Base-Backbone interact. energy: -1.871 local terms energy: -73.637255 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -10.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -188.117227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.117227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.117227 (E_RNA) where: Base-Base interactions energy: -108.184 where: short stacking energy: -48.385 Base-Backbone interact. energy: -0.075 local terms energy: -79.858231 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -15.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -207.509563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.509563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.509563 (E_RNA) where: Base-Base interactions energy: -137.810 where: short stacking energy: -47.220 Base-Backbone interact. energy: 0.270 local terms energy: -69.970008 where: bonds (distance) C4'-P energy: -10.041 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -11.751 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: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -172.602375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.602375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.602375 (E_RNA) where: Base-Base interactions energy: -110.528 where: short stacking energy: -44.368 Base-Backbone interact. energy: 0.880 local terms energy: -62.953895 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: -8.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -87.037845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.037845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.037845 (E_RNA) where: Base-Base interactions energy: -28.763 where: short stacking energy: -18.801 Base-Backbone interact. energy: 0.194 local terms energy: -58.468503 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -12.119 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -2.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -82.859121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.859121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.859121 (E_RNA) where: Base-Base interactions energy: -26.070 where: short stacking energy: -12.349 Base-Backbone interact. energy: 2.492 local terms energy: -59.281021 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: 2.283 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: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -81.116586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.116586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.116586 (E_RNA) where: Base-Base interactions energy: -25.257 where: short stacking energy: -23.628 Base-Backbone interact. energy: 0.124 local terms energy: -55.983769 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -11.764 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -4.590 tors. eta vs tors. theta energy: -3.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -285.354176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.354176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.354176 (E_RNA) where: Base-Base interactions energy: -197.908 where: short stacking energy: -71.556 Base-Backbone interact. energy: -0.365 local terms energy: -87.080364 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -17.766 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: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -263.970050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.970050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.970050 (E_RNA) where: Base-Base interactions energy: -176.442 where: short stacking energy: -65.280 Base-Backbone interact. energy: -0.185 local terms energy: -87.342833 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -18.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -231.842877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.842877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.842877 (E_RNA) where: Base-Base interactions energy: -145.847 where: short stacking energy: -63.870 Base-Backbone interact. energy: 0.416 local terms energy: -86.411803 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -12.039 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: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -223.439610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.439610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.439610 (E_RNA) where: Base-Base interactions energy: -146.596 where: short stacking energy: -52.536 Base-Backbone interact. energy: 0.576 local terms energy: -77.419749 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -11.400 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: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -211.194518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.194518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.194518 (E_RNA) where: Base-Base interactions energy: -141.286 where: short stacking energy: -58.457 Base-Backbone interact. energy: -0.714 local terms energy: -69.194295 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -9.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -176.984957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.984957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.984957 (E_RNA) where: Base-Base interactions energy: -97.830 where: short stacking energy: -46.324 Base-Backbone interact. energy: -0.373 local terms energy: -78.781489 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -12.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -176.187747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.187747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.187747 (E_RNA) where: Base-Base interactions energy: -112.005 where: short stacking energy: -47.835 Base-Backbone interact. energy: -0.966 local terms energy: -63.216703 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -10.326 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -9.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -106.296255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.296255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.296255 (E_RNA) where: Base-Base interactions energy: -55.025 where: short stacking energy: -21.777 Base-Backbone interact. energy: -0.385 local terms energy: -50.886420 where: bonds (distance) C4'-P energy: -13.033 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -6.125 tors. eta vs tors. theta energy: 1.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -85.223825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.223825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.223825 (E_RNA) where: Base-Base interactions energy: -32.594 where: short stacking energy: -27.705 Base-Backbone interact. energy: -0.168 local terms energy: -52.461687 where: bonds (distance) C4'-P energy: -12.557 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -7.660 tors. eta vs tors. theta energy: -4.384 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: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -93.082724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.082724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.082724 (E_RNA) where: Base-Base interactions energy: -50.926 where: short stacking energy: -23.148 Base-Backbone interact. energy: -0.315 local terms energy: -41.842326 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -7.784 flat angles P-C4'-P energy: -6.032 tors. eta vs tors. theta energy: 0.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -277.371014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.371014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.371014 (E_RNA) where: Base-Base interactions energy: -192.720 where: short stacking energy: -70.031 Base-Backbone interact. energy: -0.103 local terms energy: -84.547714 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -23.401 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: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -248.834092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.834092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.834092 (E_RNA) where: Base-Base interactions energy: -167.105 where: short stacking energy: -77.397 Base-Backbone interact. energy: -0.005 local terms energy: -81.723511 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -21.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -245.667988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.667988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.667988 (E_RNA) where: Base-Base interactions energy: -168.268 where: short stacking energy: -66.765 Base-Backbone interact. energy: -0.719 local terms energy: -76.681572 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -17.790 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: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -224.680150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.680150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.680150 (E_RNA) where: Base-Base interactions energy: -138.622 where: short stacking energy: -59.911 Base-Backbone interact. energy: -0.432 local terms energy: -85.626666 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -17.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -224.659955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.659955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.659955 (E_RNA) where: Base-Base interactions energy: -155.954 where: short stacking energy: -56.730 Base-Backbone interact. energy: 0.580 local terms energy: -69.285797 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -10.243 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -12.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -201.803329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.803329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.803329 (E_RNA) where: Base-Base interactions energy: -115.596 where: short stacking energy: -57.577 Base-Backbone interact. energy: -0.005 local terms energy: -86.202352 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -20.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -159.499824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.499824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.499824 (E_RNA) where: Base-Base interactions energy: -96.518 where: short stacking energy: -50.781 Base-Backbone interact. energy: -1.315 local terms energy: -61.666919 where: bonds (distance) C4'-P energy: -12.991 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -13.621 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -5.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -101.308536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.308536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.308536 (E_RNA) where: Base-Base interactions energy: -29.887 where: short stacking energy: -26.819 Base-Backbone interact. energy: -0.136 local terms energy: -71.286409 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -16.661 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -8.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -88.366448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.366448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.366448 (E_RNA) where: Base-Base interactions energy: -38.436 where: short stacking energy: -24.906 Base-Backbone interact. energy: -0.302 local terms energy: -49.628262 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -12.219 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -0.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -101.206008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.206008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.206008 (E_RNA) where: Base-Base interactions energy: -41.702 where: short stacking energy: -14.292 Base-Backbone interact. energy: -0.443 local terms energy: -59.060943 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: 2.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -275.647746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.647746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.647746 (E_RNA) where: Base-Base interactions energy: -188.448 where: short stacking energy: -73.990 Base-Backbone interact. energy: -1.224 local terms energy: -85.975724 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -16.731 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: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -249.256884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.256884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.256884 (E_RNA) where: Base-Base interactions energy: -173.704 where: short stacking energy: -67.743 Base-Backbone interact. energy: -0.040 local terms energy: -75.513043 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -12.347 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -17.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -220.304225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.304225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.304225 (E_RNA) where: Base-Base interactions energy: -138.699 where: short stacking energy: -62.447 Base-Backbone interact. energy: -0.005 local terms energy: -81.600358 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -17.026 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: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -218.144424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.144424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.144424 (E_RNA) where: Base-Base interactions energy: -134.179 where: short stacking energy: -64.189 Base-Backbone interact. energy: -0.110 local terms energy: -83.854697 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -23.432 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: 88 Temperature: 1.100000 Total energy: -181.373694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.373694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.373694 (E_RNA) where: Base-Base interactions energy: -111.353 where: short stacking energy: -54.509 Base-Backbone interact. energy: -0.607 local terms energy: -69.413234 where: bonds (distance) C4'-P energy: -13.028 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -12.590 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -11.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -201.570514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.570514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.570514 (E_RNA) where: Base-Base interactions energy: -122.170 where: short stacking energy: -48.392 Base-Backbone interact. energy: -0.067 local terms energy: -79.333363 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -17.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -163.572373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.572373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.572373 (E_RNA) where: Base-Base interactions energy: -101.080 where: short stacking energy: -39.955 Base-Backbone interact. energy: -0.415 local terms energy: -62.077883 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -15.237 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -6.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -101.308071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.308071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.308071 (E_RNA) where: Base-Base interactions energy: -42.375 where: short stacking energy: -29.397 Base-Backbone interact. energy: -0.113 local terms energy: -58.820266 where: bonds (distance) C4'-P energy: -12.897 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -3.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -87.837829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.837829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.837829 (E_RNA) where: Base-Base interactions energy: -30.223 where: short stacking energy: -15.461 Base-Backbone interact. energy: -0.329 local terms energy: -57.286390 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -17.165 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: 0.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -79.962082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.962082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.962082 (E_RNA) where: Base-Base interactions energy: -19.734 where: short stacking energy: -18.667 Base-Backbone interact. energy: -0.069 local terms energy: -60.159288 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: 2.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -274.177354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.177354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.177354 (E_RNA) where: Base-Base interactions energy: -199.975 where: short stacking energy: -65.875 Base-Backbone interact. energy: 0.689 local terms energy: -74.891382 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -13.248 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -15.656 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: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -229.806059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.806059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.806059 (E_RNA) where: Base-Base interactions energy: -148.445 where: short stacking energy: -67.620 Base-Backbone interact. energy: -0.291 local terms energy: -81.070118 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -12.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -246.501880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.501880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.501880 (E_RNA) where: Base-Base interactions energy: -161.888 where: short stacking energy: -60.318 Base-Backbone interact. energy: -0.997 local terms energy: -83.617146 where: bonds (distance) C4'-P energy: -12.611 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -15.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -202.990799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.990799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.990799 (E_RNA) where: Base-Base interactions energy: -123.232 where: short stacking energy: -46.647 Base-Backbone interact. energy: -0.137 local terms energy: -79.621692 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -15.172 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -18.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -207.788208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.788208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.788208 (E_RNA) where: Base-Base interactions energy: -142.358 where: short stacking energy: -60.359 Base-Backbone interact. energy: -0.792 local terms energy: -64.637620 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -14.686 flat angles C4'-P-C4' energy: -12.790 flat angles P-C4'-P energy: -4.810 tors. eta vs tors. theta energy: -19.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -215.332260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.332260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.332260 (E_RNA) where: Base-Base interactions energy: -139.818 where: short stacking energy: -57.109 Base-Backbone interact. energy: -0.791 local terms energy: -74.723316 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -6.902 tors. eta vs tors. theta energy: -16.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -155.136382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.136382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.136382 (E_RNA) where: Base-Base interactions energy: -89.933 where: short stacking energy: -43.653 Base-Backbone interact. energy: -0.738 local terms energy: -64.464756 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -6.468 tors. eta vs tors. theta energy: -7.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -110.299822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.299822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.299822 (E_RNA) where: Base-Base interactions energy: -50.978 where: short stacking energy: -41.545 Base-Backbone interact. energy: -0.195 local terms energy: -59.127484 where: bonds (distance) C4'-P energy: -13.058 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -7.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -94.998724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.998724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.998724 (E_RNA) where: Base-Base interactions energy: -38.906 where: short stacking energy: -27.218 Base-Backbone interact. energy: -0.214 local terms energy: -55.879067 where: bonds (distance) C4'-P energy: -11.978 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -11.760 flat angles P-C4'-P energy: -14.600 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: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -82.330667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.330667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.330667 (E_RNA) where: Base-Base interactions energy: -29.269 where: short stacking energy: -16.947 Base-Backbone interact. energy: -0.856 local terms energy: -52.205756 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -0.226 tors. eta vs tors. theta energy: 1.447 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: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -285.148574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.148574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.148574 (E_RNA) where: Base-Base interactions energy: -196.065 where: short stacking energy: -81.320 Base-Backbone interact. energy: -0.036 local terms energy: -89.046780 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -19.907 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: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -237.496236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.496236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.496236 (E_RNA) where: Base-Base interactions energy: -154.987 where: short stacking energy: -61.539 Base-Backbone interact. energy: -1.215 local terms energy: -81.293946 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -11.911 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -17.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -245.358627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.358627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.358627 (E_RNA) where: Base-Base interactions energy: -155.511 where: short stacking energy: -66.975 Base-Backbone interact. energy: -0.011 local terms energy: -89.836236 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -23.639 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: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -196.094060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.094060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.094060 (E_RNA) where: Base-Base interactions energy: -118.494 where: short stacking energy: -53.851 Base-Backbone interact. energy: -0.403 local terms energy: -77.197273 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -12.886 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: -20.338 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: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -221.393446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.393446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.393446 (E_RNA) where: Base-Base interactions energy: -144.706 where: short stacking energy: -54.256 Base-Backbone interact. energy: -0.780 local terms energy: -75.907855 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -12.013 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: 6, replica: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -203.263173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.263173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.263173 (E_RNA) where: Base-Base interactions energy: -123.597 where: short stacking energy: -51.914 Base-Backbone interact. energy: -0.933 local terms energy: -78.732896 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -6.491 tors. eta vs tors. theta energy: -21.098 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: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -180.062730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.062730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.062730 (E_RNA) where: Base-Base interactions energy: -115.061 where: short stacking energy: -40.785 Base-Backbone interact. energy: 0.353 local terms energy: -65.354895 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -9.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -108.798932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.798932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.798932 (E_RNA) where: Base-Base interactions energy: -49.142 where: short stacking energy: -34.673 Base-Backbone interact. energy: 0.537 local terms energy: -60.193241 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -3.350 tors. eta vs tors. theta energy: -10.774 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: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -94.728015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.728015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.728015 (E_RNA) where: Base-Base interactions energy: -36.501 where: short stacking energy: -28.679 Base-Backbone interact. energy: -0.487 local terms energy: -57.740238 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -13.916 flat angles P-C4'-P energy: -6.361 tors. eta vs tors. theta energy: -1.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -80.213588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.213588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.213588 (E_RNA) where: Base-Base interactions energy: -23.925 where: short stacking energy: -19.754 Base-Backbone interact. energy: -0.773 local terms energy: -55.516226 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -12.159 flat angles C4'-P-C4' energy: -11.416 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -3.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -277.254758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.254758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.254758 (E_RNA) where: Base-Base interactions energy: -195.957 where: short stacking energy: -76.297 Base-Backbone interact. energy: -0.115 local terms energy: -81.182476 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -21.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -250.289811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.289811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.289811 (E_RNA) where: Base-Base interactions energy: -161.843 where: short stacking energy: -64.792 Base-Backbone interact. energy: 0.151 local terms energy: -88.597488 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -23.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -225.948510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.948510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.948510 (E_RNA) where: Base-Base interactions energy: -143.932 where: short stacking energy: -51.153 Base-Backbone interact. energy: -0.731 local terms energy: -81.285405 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -15.398 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: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -227.669513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.669513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.669513 (E_RNA) where: Base-Base interactions energy: -148.639 where: short stacking energy: -61.707 Base-Backbone interact. energy: -0.012 local terms energy: -79.017613 where: bonds (distance) C4'-P energy: -10.470 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -14.936 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: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -201.824239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.824239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.824239 (E_RNA) where: Base-Base interactions energy: -120.421 where: short stacking energy: -52.662 Base-Backbone interact. energy: 0.333 local terms energy: -81.736591 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -18.216 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: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -199.631578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.631578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.631578 (E_RNA) where: Base-Base interactions energy: -124.127 where: short stacking energy: -49.173 Base-Backbone interact. energy: 0.601 local terms energy: -76.105525 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -15.329 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -17.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -191.019277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.019277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.019277 (E_RNA) where: Base-Base interactions energy: -129.935 where: short stacking energy: -48.588 Base-Backbone interact. energy: -0.711 local terms energy: -60.373441 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -11.804 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -6.098 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: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -96.358169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.358169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.358169 (E_RNA) where: Base-Base interactions energy: -33.358 where: short stacking energy: -17.879 Base-Backbone interact. energy: -1.554 local terms energy: -61.446465 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -10.429 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: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -110.367498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.367498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.367498 (E_RNA) where: Base-Base interactions energy: -45.908 where: short stacking energy: -45.875 Base-Backbone interact. energy: 1.065 local terms energy: -65.524701 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -8.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -83.096386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.096386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.096386 (E_RNA) where: Base-Base interactions energy: -23.140 where: short stacking energy: -23.140 Base-Backbone interact. energy: -0.066 local terms energy: -59.890346 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -15.028 flat angles C4'-P-C4' energy: -14.294 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -1.071 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: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -244.405577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.405577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.405577 (E_RNA) where: Base-Base interactions energy: -158.433 where: short stacking energy: -73.728 Base-Backbone interact. energy: -1.438 local terms energy: -84.533707 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -20.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -266.086228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.086228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.086228 (E_RNA) where: Base-Base interactions energy: -185.373 where: short stacking energy: -65.897 Base-Backbone interact. energy: -0.835 local terms energy: -79.877578 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -21.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -245.426301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.426301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.426301 (E_RNA) where: Base-Base interactions energy: -170.501 where: short stacking energy: -76.007 Base-Backbone interact. energy: -0.463 local terms energy: -74.461594 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -13.033 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -17.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -221.396662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.396662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.396662 (E_RNA) where: Base-Base interactions energy: -146.134 where: short stacking energy: -50.381 Base-Backbone interact. energy: 0.219 local terms energy: -75.482136 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -13.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -191.324376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.324376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.324376 (E_RNA) where: Base-Base interactions energy: -116.514 where: short stacking energy: -56.246 Base-Backbone interact. energy: -2.165 local terms energy: -72.645002 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -13.605 flat angles P-C4'-P energy: -12.778 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: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -202.027078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.027078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.027078 (E_RNA) where: Base-Base interactions energy: -128.468 where: short stacking energy: -46.771 Base-Backbone interact. energy: -0.515 local terms energy: -73.043978 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -13.166 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -11.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -208.722778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.722778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.722778 (E_RNA) where: Base-Base interactions energy: -136.962 where: short stacking energy: -59.728 Base-Backbone interact. energy: -0.247 local terms energy: -71.514136 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -11.682 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -16.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -101.107954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.107954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.107954 (E_RNA) where: Base-Base interactions energy: -52.449 where: short stacking energy: -35.928 Base-Backbone interact. energy: -0.775 local terms energy: -47.883283 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -12.723 flat angles P-C4'-P energy: -7.336 tors. eta vs tors. theta energy: -0.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -94.487358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.487358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.487358 (E_RNA) where: Base-Base interactions energy: -35.609 where: short stacking energy: -20.166 Base-Backbone interact. energy: -0.738 local terms energy: -58.140819 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: -3.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -91.299302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.299302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.299302 (E_RNA) where: Base-Base interactions energy: -36.141 where: short stacking energy: -17.990 Base-Backbone interact. energy: 0.197 local terms energy: -55.355836 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: 1.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -252.808425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.808425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.808425 (E_RNA) where: Base-Base interactions energy: -161.045 where: short stacking energy: -69.827 Base-Backbone interact. energy: 0.827 local terms energy: -92.590002 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -23.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -244.913716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.913716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.913716 (E_RNA) where: Base-Base interactions energy: -165.032 where: short stacking energy: -60.965 Base-Backbone interact. energy: 0.758 local terms energy: -80.640237 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -11.815 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: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -260.036473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.036473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.036473 (E_RNA) where: Base-Base interactions energy: -177.289 where: short stacking energy: -64.299 Base-Backbone interact. energy: 0.785 local terms energy: -83.532314 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -14.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -196.131790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.131790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.131790 (E_RNA) where: Base-Base interactions energy: -118.645 where: short stacking energy: -57.249 Base-Backbone interact. energy: -0.053 local terms energy: -77.434270 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -14.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -219.963499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.963499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.963499 (E_RNA) where: Base-Base interactions energy: -153.140 where: short stacking energy: -65.086 Base-Backbone interact. energy: -0.305 local terms energy: -66.518558 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -13.385 flat angles P-C4'-P energy: -5.161 tors. eta vs tors. theta energy: -15.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -184.529419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.529419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.529419 (E_RNA) where: Base-Base interactions energy: -115.947 where: short stacking energy: -47.867 Base-Backbone interact. energy: -1.687 local terms energy: -66.895079 where: bonds (distance) C4'-P energy: -13.272 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -10.959 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: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -188.984147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.984147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.984147 (E_RNA) where: Base-Base interactions energy: -119.923 where: short stacking energy: -42.833 Base-Backbone interact. energy: -0.112 local terms energy: -68.948952 where: bonds (distance) C4'-P energy: -9.641 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -13.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -147.560605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.560605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.560605 (E_RNA) where: Base-Base interactions energy: -79.844 where: short stacking energy: -40.991 Base-Backbone interact. energy: -0.108 local terms energy: -67.608829 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -10.844 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -8.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -88.931347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.931347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.931347 (E_RNA) where: Base-Base interactions energy: -35.761 where: short stacking energy: -29.471 Base-Backbone interact. energy: -0.907 local terms energy: -52.263652 where: bonds (distance) C4'-P energy: -7.145 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -12.144 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -2.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -86.754689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.754689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.754689 (E_RNA) where: Base-Base interactions energy: -45.346 where: short stacking energy: -12.972 Base-Backbone interact. energy: -0.391 local terms energy: -41.017847 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -10.921 flat angles C4'-P-C4' energy: -10.063 flat angles P-C4'-P energy: -6.715 tors. eta vs tors. theta energy: 2.741 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: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -266.881616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.881616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.881616 (E_RNA) where: Base-Base interactions energy: -180.125 where: short stacking energy: -64.739 Base-Backbone interact. energy: -1.279 local terms energy: -85.477229 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -17.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -234.529575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.529575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.529575 (E_RNA) where: Base-Base interactions energy: -157.723 where: short stacking energy: -53.698 Base-Backbone interact. energy: -0.091 local terms energy: -76.715634 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -12.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -250.017096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.017096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.017096 (E_RNA) where: Base-Base interactions energy: -167.836 where: short stacking energy: -69.384 Base-Backbone interact. energy: -0.233 local terms energy: -81.948649 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -16.215 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: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -197.452778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.452778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.452778 (E_RNA) where: Base-Base interactions energy: -120.294 where: short stacking energy: -59.291 Base-Backbone interact. energy: -0.064 local terms energy: -77.095299 where: bonds (distance) C4'-P energy: -11.460 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -12.104 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: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -203.362626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.362626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.362626 (E_RNA) where: Base-Base interactions energy: -126.985 where: short stacking energy: -59.653 Base-Backbone interact. energy: -0.318 local terms energy: -76.059188 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -16.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -206.629047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.629047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.629047 (E_RNA) where: Base-Base interactions energy: -125.954 where: short stacking energy: -55.510 Base-Backbone interact. energy: -0.155 local terms energy: -80.519983 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -20.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -179.217115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.217115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.217115 (E_RNA) where: Base-Base interactions energy: -108.806 where: short stacking energy: -49.530 Base-Backbone interact. energy: -0.218 local terms energy: -70.192836 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: -12.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -132.998027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.998027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.998027 (E_RNA) where: Base-Base interactions energy: -77.402 where: short stacking energy: -42.961 Base-Backbone interact. energy: -0.098 local terms energy: -55.497551 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -8.094 flat angles C4'-P-C4' energy: -12.326 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -10.453 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: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -85.460458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.460458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.460458 (E_RNA) where: Base-Base interactions energy: -33.469 where: short stacking energy: -32.685 Base-Backbone interact. energy: -0.207 local terms energy: -51.784664 where: bonds (distance) C4'-P energy: -11.394 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -14.489 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -0.552 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: 10, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -76.491999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.491999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.491999 (E_RNA) where: Base-Base interactions energy: -20.813 where: short stacking energy: -18.333 Base-Backbone interact. energy: 2.898 local terms energy: -58.577729 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -14.119 flat angles C4'-P-C4' energy: -13.861 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -2.558 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: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -264.698145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.698145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.698145 (E_RNA) where: Base-Base interactions energy: -181.618 where: short stacking energy: -61.587 Base-Backbone interact. energy: -0.686 local terms energy: -82.393946 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -20.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -265.918358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.918358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.918358 (E_RNA) where: Base-Base interactions energy: -178.593 where: short stacking energy: -69.215 Base-Backbone interact. energy: -0.066 local terms energy: -87.260032 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -17.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -235.982541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.982541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.982541 (E_RNA) where: Base-Base interactions energy: -154.794 where: short stacking energy: -56.521 Base-Backbone interact. energy: -1.049 local terms energy: -80.139264 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -14.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -204.032924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.032924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.032924 (E_RNA) where: Base-Base interactions energy: -126.060 where: short stacking energy: -67.091 Base-Backbone interact. energy: -0.102 local terms energy: -77.871110 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -7.073 tors. eta vs tors. theta energy: -21.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -200.770443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.770443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.770443 (E_RNA) where: Base-Base interactions energy: -131.780 where: short stacking energy: -41.577 Base-Backbone interact. energy: -0.036 local terms energy: -68.955181 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: -11.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -191.126310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.126310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.126310 (E_RNA) where: Base-Base interactions energy: -116.471 where: short stacking energy: -53.174 Base-Backbone interact. energy: -0.055 local terms energy: -74.601136 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -11.938 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -18.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -194.605813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.605813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.605813 (E_RNA) where: Base-Base interactions energy: -116.249 where: short stacking energy: -45.312 Base-Backbone interact. energy: -0.193 local terms energy: -78.163411 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -18.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -94.347057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.347057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.347057 (E_RNA) where: Base-Base interactions energy: -40.473 where: short stacking energy: -37.289 Base-Backbone interact. energy: -0.055 local terms energy: -53.818746 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -3.914 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -5.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -100.435438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.435438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.435438 (E_RNA) where: Base-Base interactions energy: -34.503 where: short stacking energy: -34.503 Base-Backbone interact. energy: -0.238 local terms energy: -65.694600 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -4.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -76.038515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.038515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.038515 (E_RNA) where: Base-Base interactions energy: -20.829 where: short stacking energy: -20.829 Base-Backbone interact. energy: 0.498 local terms energy: -55.707041 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -13.511 flat angles P-C4'-P energy: -8.857 tors. eta vs tors. theta energy: -0.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -270.375799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.375799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.375799 (E_RNA) where: Base-Base interactions energy: -187.097 where: short stacking energy: -71.623 Base-Backbone interact. energy: -1.342 local terms energy: -81.937147 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -20.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -247.631241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.631241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.631241 (E_RNA) where: Base-Base interactions energy: -161.749 where: short stacking energy: -57.784 Base-Backbone interact. energy: 0.474 local terms energy: -86.356132 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -22.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -226.653762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.653762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.653762 (E_RNA) where: Base-Base interactions energy: -151.146 where: short stacking energy: -61.791 Base-Backbone interact. energy: -0.473 local terms energy: -75.034469 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -16.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -194.713527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.713527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.713527 (E_RNA) where: Base-Base interactions energy: -115.084 where: short stacking energy: -51.809 Base-Backbone interact. energy: 0.673 local terms energy: -80.301661 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -14.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -191.090714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.090714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.090714 (E_RNA) where: Base-Base interactions energy: -119.109 where: short stacking energy: -54.544 Base-Backbone interact. energy: -0.022 local terms energy: -71.959787 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -12.525 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -7.888 tors. eta vs tors. theta energy: -17.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -199.285972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.285972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.285972 (E_RNA) where: Base-Base interactions energy: -121.857 where: short stacking energy: -53.246 Base-Backbone interact. energy: -0.669 local terms energy: -76.759621 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -14.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -186.275056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.275056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.275056 (E_RNA) where: Base-Base interactions energy: -116.958 where: short stacking energy: -53.732 Base-Backbone interact. energy: -0.649 local terms energy: -68.667623 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -3.708 tors. eta vs tors. theta energy: -11.937 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: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -87.538238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.538238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.538238 (E_RNA) where: Base-Base interactions energy: -39.545 where: short stacking energy: -22.746 Base-Backbone interact. energy: -0.023 local terms energy: -47.970213 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -7.776 tors. eta vs tors. theta energy: 5.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -107.421230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.421230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.421230 (E_RNA) where: Base-Base interactions energy: -50.557 where: short stacking energy: -4.720 Base-Backbone interact. energy: -0.257 local terms energy: -56.606508 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -14.024 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: 3.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -75.818918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.818918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.818918 (E_RNA) where: Base-Base interactions energy: -26.014 where: short stacking energy: -16.671 Base-Backbone interact. energy: -0.227 local terms energy: -49.578042 where: bonds (distance) C4'-P energy: -10.890 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -5.696 tors. eta vs tors. theta energy: 0.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -277.436563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.436563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.436563 (E_RNA) where: Base-Base interactions energy: -188.285 where: short stacking energy: -80.234 Base-Backbone interact. energy: -0.499 local terms energy: -88.652274 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -19.791 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: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -239.799256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.799256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.799256 (E_RNA) where: Base-Base interactions energy: -150.775 where: short stacking energy: -63.263 Base-Backbone interact. energy: -0.657 local terms energy: -88.367531 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -19.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -219.438075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.438075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.438075 (E_RNA) where: Base-Base interactions energy: -148.550 where: short stacking energy: -56.173 Base-Backbone interact. energy: -0.643 local terms energy: -70.245593 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -4.379 tors. eta vs tors. theta energy: -13.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -202.658144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.658144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.658144 (E_RNA) where: Base-Base interactions energy: -116.984 where: short stacking energy: -56.952 Base-Backbone interact. energy: -0.099 local terms energy: -85.575246 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -22.272 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: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -195.557908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.557908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.557908 (E_RNA) where: Base-Base interactions energy: -126.351 where: short stacking energy: -59.715 Base-Backbone interact. energy: -0.039 local terms energy: -69.167371 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: -16.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -217.308810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.308810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.308810 (E_RNA) where: Base-Base interactions energy: -139.367 where: short stacking energy: -51.498 Base-Backbone interact. energy: -1.866 local terms energy: -76.076380 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -11.349 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -19.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -166.175657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.175657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.175657 (E_RNA) where: Base-Base interactions energy: -103.481 where: short stacking energy: -41.305 Base-Backbone interact. energy: -0.104 local terms energy: -62.590169 where: bonds (distance) C4'-P energy: -11.929 bonds (distance) P-C4' energy: -13.891 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -8.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -90.740215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.740215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.740215 (E_RNA) where: Base-Base interactions energy: -45.007 where: short stacking energy: -15.796 Base-Backbone interact. energy: -0.337 local terms energy: -45.396391 where: bonds (distance) C4'-P energy: -10.968 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -6.433 tors. eta vs tors. theta energy: 0.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -85.988215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.988215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.988215 (E_RNA) where: Base-Base interactions energy: -35.457 where: short stacking energy: -24.979 Base-Backbone interact. energy: -0.191 local terms energy: -50.340182 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -11.917 flat angles P-C4'-P energy: -5.911 tors. eta vs tors. theta energy: 0.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -95.036168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.036168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.036168 (E_RNA) where: Base-Base interactions energy: -42.663 where: short stacking energy: -34.301 Base-Backbone interact. energy: 1.696 local terms energy: -54.070048 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: 2.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -266.999891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.999891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.999891 (E_RNA) where: Base-Base interactions energy: -176.314 where: short stacking energy: -70.085 Base-Backbone interact. energy: -0.389 local terms energy: -90.296703 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -23.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -239.319549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.319549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.319549 (E_RNA) where: Base-Base interactions energy: -151.222 where: short stacking energy: -61.930 Base-Backbone interact. energy: -0.459 local terms energy: -87.639089 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -22.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -230.179469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.179469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.179469 (E_RNA) where: Base-Base interactions energy: -152.933 where: short stacking energy: -56.437 Base-Backbone interact. energy: -0.873 local terms energy: -76.373200 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -12.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -201.795925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.795925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.795925 (E_RNA) where: Base-Base interactions energy: -123.113 where: short stacking energy: -62.087 Base-Backbone interact. energy: -0.118 local terms energy: -78.565152 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -15.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -219.894364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.894364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.894364 (E_RNA) where: Base-Base interactions energy: -141.137 where: short stacking energy: -58.720 Base-Backbone interact. energy: -0.273 local terms energy: -78.483626 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -12.103 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -21.118 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: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -183.693363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.693363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.693363 (E_RNA) where: Base-Base interactions energy: -106.910 where: short stacking energy: -52.668 Base-Backbone interact. energy: -0.548 local terms energy: -76.235710 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -15.093 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: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -179.019246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.019246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.019246 (E_RNA) where: Base-Base interactions energy: -112.944 where: short stacking energy: -44.178 Base-Backbone interact. energy: -0.448 local terms energy: -65.627711 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -6.543 tors. eta vs tors. theta energy: -6.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -86.625516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.625516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.625516 (E_RNA) where: Base-Base interactions energy: -34.298 where: short stacking energy: -23.682 Base-Backbone interact. energy: 4.033 local terms energy: -56.360386 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -10.858 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: 3.818 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: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -87.462207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.462207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.462207 (E_RNA) where: Base-Base interactions energy: -30.299 where: short stacking energy: -30.064 Base-Backbone interact. energy: -0.102 local terms energy: -57.061297 where: bonds (distance) C4'-P energy: -10.733 bonds (distance) P-C4' energy: -10.719 flat angles C4'-P-C4' energy: -13.120 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -9.482 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: 98 Temperature: 1.350000 Total energy: -95.718034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.718034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.718034 (E_RNA) where: Base-Base interactions energy: -51.058 where: short stacking energy: -31.654 Base-Backbone interact. energy: 0.033 local terms energy: -44.693834 where: bonds (distance) C4'-P energy: -8.724 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: 1.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -268.200745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.200745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.200745 (E_RNA) where: Base-Base interactions energy: -183.692 where: short stacking energy: -70.265 Base-Backbone interact. energy: -0.858 local terms energy: -83.651142 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -19.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -245.253322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.253322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.253322 (E_RNA) where: Base-Base interactions energy: -158.606 where: short stacking energy: -54.362 Base-Backbone interact. energy: -0.228 local terms energy: -86.419560 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -16.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -240.339265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.339265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.339265 (E_RNA) where: Base-Base interactions energy: -165.303 where: short stacking energy: -62.406 Base-Backbone interact. energy: -1.009 local terms energy: -74.028010 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: -16.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -230.170303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.170303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.170303 (E_RNA) where: Base-Base interactions energy: -145.665 where: short stacking energy: -62.545 Base-Backbone interact. energy: -0.002 local terms energy: -84.504006 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -19.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -212.408697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.408697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.408697 (E_RNA) where: Base-Base interactions energy: -125.001 where: short stacking energy: -59.155 Base-Backbone interact. energy: -0.035 local terms energy: -87.372878 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -20.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -183.812866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.812866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.812866 (E_RNA) where: Base-Base interactions energy: -108.466 where: short stacking energy: -54.320 Base-Backbone interact. energy: -0.157 local terms energy: -75.190149 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -16.902 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: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -180.047477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.047477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.047477 (E_RNA) where: Base-Base interactions energy: -105.317 where: short stacking energy: -50.680 Base-Backbone interact. energy: 0.099 local terms energy: -74.829715 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: -14.991 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: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -98.926253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.926253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.926253 (E_RNA) where: Base-Base interactions energy: -41.826 where: short stacking energy: -41.826 Base-Backbone interact. energy: -0.486 local terms energy: -56.613542 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -12.816 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -2.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -99.787782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.787782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.787782 (E_RNA) where: Base-Base interactions energy: -45.589 where: short stacking energy: -39.945 Base-Backbone interact. energy: -0.272 local terms energy: -53.927653 where: bonds (distance) C4'-P energy: -10.711 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -7.551 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -6.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -85.911562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.911562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.911562 (E_RNA) where: Base-Base interactions energy: -38.938 where: short stacking energy: -25.712 Base-Backbone interact. energy: -0.202 local terms energy: -46.772250 where: bonds (distance) C4'-P energy: -9.650 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -11.340 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -2.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -261.388841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.388841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.388841 (E_RNA) where: Base-Base interactions energy: -177.322 where: short stacking energy: -62.576 Base-Backbone interact. energy: -0.146 local terms energy: -83.921143 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -19.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -271.560529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.560529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.560529 (E_RNA) where: Base-Base interactions energy: -180.368 where: short stacking energy: -76.568 Base-Backbone interact. energy: -0.005 local terms energy: -91.188127 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -20.816 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: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -229.810140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.810140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.810140 (E_RNA) where: Base-Base interactions energy: -153.030 where: short stacking energy: -56.621 Base-Backbone interact. energy: -0.309 local terms energy: -76.471582 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -12.587 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -16.927 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: 100 Temperature: 1.050000 Total energy: -230.789160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.789160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.789160 (E_RNA) where: Base-Base interactions energy: -150.152 where: short stacking energy: -50.532 Base-Backbone interact. energy: -0.010 local terms energy: -80.627350 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -12.822 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -18.684 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: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -223.088413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.088413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.088413 (E_RNA) where: Base-Base interactions energy: -138.988 where: short stacking energy: -65.332 Base-Backbone interact. energy: -0.062 local terms energy: -84.037653 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -20.358 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: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -181.983050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.983050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.983050 (E_RNA) where: Base-Base interactions energy: -114.626 where: short stacking energy: -55.944 Base-Backbone interact. energy: -1.018 local terms energy: -66.339296 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -13.471 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -14.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -170.312217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.312217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.312217 (E_RNA) where: Base-Base interactions energy: -110.088 where: short stacking energy: -33.131 Base-Backbone interact. energy: 0.961 local terms energy: -61.185169 where: bonds (distance) C4'-P energy: -12.822 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -11.861 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -8.937 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: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -85.068228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.068228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.068228 (E_RNA) where: Base-Base interactions energy: -33.674 where: short stacking energy: -25.892 Base-Backbone interact. energy: -0.419 local terms energy: -50.975392 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -14.000 flat angles C4'-P-C4' energy: -10.745 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: 2.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -83.368312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.368312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.368312 (E_RNA) where: Base-Base interactions energy: -24.850 where: short stacking energy: -18.739 Base-Backbone interact. energy: -0.548 local terms energy: -57.970211 where: bonds (distance) C4'-P energy: -12.942 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -6.731 tors. eta vs tors. theta energy: -1.347 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: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -86.151022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.151022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.151022 (E_RNA) where: Base-Base interactions energy: -27.365 where: short stacking energy: -22.715 Base-Backbone interact. energy: 2.999 local terms energy: -61.784384 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -12.166 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -5.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -243.956264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.956264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.956264 (E_RNA) where: Base-Base interactions energy: -155.670 where: short stacking energy: -56.167 Base-Backbone interact. energy: -0.770 local terms energy: -87.516980 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -15.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -265.832216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.832216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.832216 (E_RNA) where: Base-Base interactions energy: -181.732 where: short stacking energy: -74.680 Base-Backbone interact. energy: -0.291 local terms energy: -83.809895 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -21.902 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: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -234.206552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.206552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.206552 (E_RNA) where: Base-Base interactions energy: -156.583 where: short stacking energy: -62.422 Base-Backbone interact. energy: -0.850 local terms energy: -76.772978 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -15.633 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -14.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -226.593111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.593111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.593111 (E_RNA) where: Base-Base interactions energy: -137.586 where: short stacking energy: -61.687 Base-Backbone interact. energy: -0.068 local terms energy: -88.939116 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -21.589 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: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -221.887985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.887985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.887985 (E_RNA) where: Base-Base interactions energy: -145.955 where: short stacking energy: -53.397 Base-Backbone interact. energy: -1.105 local terms energy: -74.828182 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -18.738 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: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -207.004806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.004806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.004806 (E_RNA) where: Base-Base interactions energy: -139.647 where: short stacking energy: -57.016 Base-Backbone interact. energy: -0.800 local terms energy: -66.558428 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -12.909 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -12.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -180.176985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.176985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.176985 (E_RNA) where: Base-Base interactions energy: -103.232 where: short stacking energy: -39.624 Base-Backbone interact. energy: -0.175 local terms energy: -76.770071 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -10.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -103.801243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.801243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.801243 (E_RNA) where: Base-Base interactions energy: -43.937 where: short stacking energy: -32.155 Base-Backbone interact. energy: 0.409 local terms energy: -60.273781 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: 0.788 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: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -93.447399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.447399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.447399 (E_RNA) where: Base-Base interactions energy: -41.122 where: short stacking energy: -20.028 Base-Backbone interact. energy: 0.851 local terms energy: -53.176162 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -7.409 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -1.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -89.685726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.685726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.685726 (E_RNA) where: Base-Base interactions energy: -37.870 where: short stacking energy: -28.565 Base-Backbone interact. energy: -0.626 local terms energy: -51.189822 where: bonds (distance) C4'-P energy: -11.577 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -7.137 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: 1, replica: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -249.746297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.746297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.746297 (E_RNA) where: Base-Base interactions energy: -162.156 where: short stacking energy: -66.058 Base-Backbone interact. energy: -0.954 local terms energy: -86.635861 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -18.151 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: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -261.408270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.408270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.408270 (E_RNA) where: Base-Base interactions energy: -181.287 where: short stacking energy: -72.143 Base-Backbone interact. energy: 0.583 local terms energy: -80.704663 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -19.241 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: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -238.861102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.861102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.861102 (E_RNA) where: Base-Base interactions energy: -164.333 where: short stacking energy: -60.566 Base-Backbone interact. energy: -0.160 local terms energy: -74.368789 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -18.239 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: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -209.403699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.403699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.403699 (E_RNA) where: Base-Base interactions energy: -125.197 where: short stacking energy: -61.037 Base-Backbone interact. energy: -0.143 local terms energy: -84.063634 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -24.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -217.358678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.358678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.358678 (E_RNA) where: Base-Base interactions energy: -138.560 where: short stacking energy: -54.281 Base-Backbone interact. energy: -0.133 local terms energy: -78.665742 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -15.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -201.350065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.350065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.350065 (E_RNA) where: Base-Base interactions energy: -126.554 where: short stacking energy: -45.957 Base-Backbone interact. energy: -0.425 local terms energy: -74.370708 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -6.739 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: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -177.615162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.615162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.615162 (E_RNA) where: Base-Base interactions energy: -105.497 where: short stacking energy: -46.612 Base-Backbone interact. energy: 1.487 local terms energy: -73.605381 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -10.394 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: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -111.388460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.388460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.388460 (E_RNA) where: Base-Base interactions energy: -50.581 where: short stacking energy: -31.360 Base-Backbone interact. energy: -0.278 local terms energy: -60.528999 where: bonds (distance) C4'-P energy: -10.869 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -3.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -85.109473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.109473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.109473 (E_RNA) where: Base-Base interactions energy: -23.495 where: short stacking energy: -23.016 Base-Backbone interact. energy: -0.087 local terms energy: -61.527765 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -3.115 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: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -92.065530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.065530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.065530 (E_RNA) where: Base-Base interactions energy: -39.978 where: short stacking energy: -27.301 Base-Backbone interact. energy: -0.253 local terms energy: -51.835234 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -11.972 flat angles P-C4'-P energy: -3.741 tors. eta vs tors. theta energy: -1.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -257.782483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.782483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.782483 (E_RNA) where: Base-Base interactions energy: -171.467 where: short stacking energy: -69.623 Base-Backbone interact. energy: -0.110 local terms energy: -86.204846 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -18.972 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: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -268.587238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.587238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.587238 (E_RNA) where: Base-Base interactions energy: -181.639 where: short stacking energy: -70.644 Base-Backbone interact. energy: -0.312 local terms energy: -86.636723 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -18.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -236.589817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.589817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.589817 (E_RNA) where: Base-Base interactions energy: -167.924 where: short stacking energy: -45.111 Base-Backbone interact. energy: -0.778 local terms energy: -67.887900 where: bonds (distance) C4'-P energy: -10.694 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -15.593 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: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -235.732845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.732845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.732845 (E_RNA) where: Base-Base interactions energy: -150.901 where: short stacking energy: -52.594 Base-Backbone interact. energy: -1.145 local terms energy: -83.686209 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -14.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -197.153783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.153783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.153783 (E_RNA) where: Base-Base interactions energy: -115.647 where: short stacking energy: -59.992 Base-Backbone interact. energy: -0.568 local terms energy: -80.938388 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -14.598 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: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -174.380560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.380560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.380560 (E_RNA) where: Base-Base interactions energy: -98.110 where: short stacking energy: -50.411 Base-Backbone interact. energy: -0.524 local terms energy: -75.747196 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -14.085 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: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -198.408173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.408173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.408173 (E_RNA) where: Base-Base interactions energy: -132.741 where: short stacking energy: -49.213 Base-Backbone interact. energy: -0.424 local terms energy: -65.243050 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -15.735 flat angles C4'-P-C4' energy: -13.523 flat angles P-C4'-P energy: -9.879 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: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -89.960759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.960759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.960759 (E_RNA) where: Base-Base interactions energy: -37.100 where: short stacking energy: -26.341 Base-Backbone interact. energy: 1.474 local terms energy: -54.335226 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -7.586 tors. eta vs tors. theta energy: 2.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -97.969829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.969829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.969829 (E_RNA) where: Base-Base interactions energy: -53.437 where: short stacking energy: -18.351 Base-Backbone interact. energy: 0.506 local terms energy: -45.039110 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -10.657 flat angles P-C4'-P energy: -6.417 tors. eta vs tors. theta energy: 4.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -82.620399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.620399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.620399 (E_RNA) where: Base-Base interactions energy: -34.099 where: short stacking energy: -19.332 Base-Backbone interact. energy: -0.118 local terms energy: -48.403972 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -12.478 flat angles C4'-P-C4' energy: -12.994 flat angles P-C4'-P energy: -7.240 tors. eta vs tors. theta energy: -0.679 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: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -250.329580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.329580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.329580 (E_RNA) where: Base-Base interactions energy: -181.799 where: short stacking energy: -52.332 Base-Backbone interact. energy: 0.902 local terms energy: -69.432738 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -12.691 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: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -246.626333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.626333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.626333 (E_RNA) where: Base-Base interactions energy: -174.685 where: short stacking energy: -54.285 Base-Backbone interact. energy: -0.282 local terms energy: -71.659391 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -12.783 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: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -235.428748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.428748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.428748 (E_RNA) where: Base-Base interactions energy: -153.780 where: short stacking energy: -53.016 Base-Backbone interact. energy: 0.519 local terms energy: -82.167547 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -15.747 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: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -218.173779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.173779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.173779 (E_RNA) where: Base-Base interactions energy: -144.946 where: short stacking energy: -56.978 Base-Backbone interact. energy: -0.282 local terms energy: -72.945123 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: -16.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -199.517656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.517656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.517656 (E_RNA) where: Base-Base interactions energy: -124.815 where: short stacking energy: -56.327 Base-Backbone interact. energy: -0.164 local terms energy: -74.538959 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -12.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -187.329872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.329872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.329872 (E_RNA) where: Base-Base interactions energy: -104.534 where: short stacking energy: -42.820 Base-Backbone interact. energy: -0.187 local terms energy: -82.609251 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -13.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -198.157253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.157253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.157253 (E_RNA) where: Base-Base interactions energy: -134.439 where: short stacking energy: -49.805 Base-Backbone interact. energy: -0.800 local terms energy: -62.918730 where: bonds (distance) C4'-P energy: -10.445 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -8.211 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: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -90.163449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.163449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.163449 (E_RNA) where: Base-Base interactions energy: -32.144 where: short stacking energy: -21.735 Base-Backbone interact. energy: -0.038 local terms energy: -57.981661 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -6.304 tors. eta vs tors. theta energy: -3.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -89.093504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.093504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.093504 (E_RNA) where: Base-Base interactions energy: -29.742 where: short stacking energy: -28.240 Base-Backbone interact. energy: -0.929 local terms energy: -58.422074 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -5.127 tors. eta vs tors. theta energy: -5.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -83.085606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.085606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.085606 (E_RNA) where: Base-Base interactions energy: -29.646 where: short stacking energy: -15.572 Base-Backbone interact. energy: -0.483 local terms energy: -52.956197 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -9.346 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: 2.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -265.089539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.089539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.089539 (E_RNA) where: Base-Base interactions energy: -175.479 where: short stacking energy: -71.734 Base-Backbone interact. energy: 1.014 local terms energy: -90.623901 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -18.962 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: 2, replica: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -256.508233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.508233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.508233 (E_RNA) where: Base-Base interactions energy: -175.437 where: short stacking energy: -63.497 Base-Backbone interact. energy: -0.298 local terms energy: -80.773590 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -11.986 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -17.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -247.759955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.759955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.759955 (E_RNA) where: Base-Base interactions energy: -166.701 where: short stacking energy: -57.006 Base-Backbone interact. energy: -0.366 local terms energy: -80.692915 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -16.577 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: 105 Temperature: 1.050000 Total energy: -217.491958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.491958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.491958 (E_RNA) where: Base-Base interactions energy: -143.072 where: short stacking energy: -52.561 Base-Backbone interact. energy: -1.276 local terms energy: -73.143893 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -8.842 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: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -191.866196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.866196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.866196 (E_RNA) where: Base-Base interactions energy: -113.494 where: short stacking energy: -49.425 Base-Backbone interact. energy: -0.494 local terms energy: -77.878380 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -14.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -188.282358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.282358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.282358 (E_RNA) where: Base-Base interactions energy: -114.893 where: short stacking energy: -50.336 Base-Backbone interact. energy: -0.214 local terms energy: -73.175674 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -10.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -158.607604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.607604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.607604 (E_RNA) where: Base-Base interactions energy: -99.531 where: short stacking energy: -47.375 Base-Backbone interact. energy: 2.074 local terms energy: -61.150593 where: bonds (distance) C4'-P energy: -9.913 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -4.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -90.700571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.700571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.700571 (E_RNA) where: Base-Base interactions energy: -29.902 where: short stacking energy: -29.902 Base-Backbone interact. energy: 1.537 local terms energy: -62.335328 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -1.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -90.050103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.050103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.050103 (E_RNA) where: Base-Base interactions energy: -33.814 where: short stacking energy: -18.917 Base-Backbone interact. energy: 0.981 local terms energy: -57.216762 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -11.244 flat angles P-C4'-P energy: -7.517 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: 105 Temperature: 1.350000 Total energy: -78.585830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.585830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.585830 (E_RNA) where: Base-Base interactions energy: -35.133 where: short stacking energy: -24.713 Base-Backbone interact. energy: -0.437 local terms energy: -43.016670 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -10.702 flat angles P-C4'-P energy: -0.754 tors. eta vs tors. theta energy: 1.631 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: 106 Temperature: 0.900000 Total energy: -263.940832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.940832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.940832 (E_RNA) where: Base-Base interactions energy: -183.319 where: short stacking energy: -61.309 Base-Backbone interact. energy: -0.387 local terms energy: -80.234082 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -18.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -271.400895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.400895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.400895 (E_RNA) where: Base-Base interactions energy: -180.463 where: short stacking energy: -78.323 Base-Backbone interact. energy: 0.125 local terms energy: -91.062035 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -19.133 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -17.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -241.434901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.434901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.434901 (E_RNA) where: Base-Base interactions energy: -161.700 where: short stacking energy: -49.940 Base-Backbone interact. energy: -0.248 local terms energy: -79.486807 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -15.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -230.322732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.322732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.322732 (E_RNA) where: Base-Base interactions energy: -157.169 where: short stacking energy: -63.178 Base-Backbone interact. energy: -0.257 local terms energy: -72.896232 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -14.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -183.387145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.387145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.387145 (E_RNA) where: Base-Base interactions energy: -110.624 where: short stacking energy: -40.330 Base-Backbone interact. energy: -0.255 local terms energy: -72.508393 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -11.287 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: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -190.066326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.066326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.066326 (E_RNA) where: Base-Base interactions energy: -114.623 where: short stacking energy: -55.242 Base-Backbone interact. energy: -0.122 local terms energy: -75.321288 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -12.901 flat angles C4'-P-C4' energy: -11.753 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -18.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -118.930774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.930774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.930774 (E_RNA) where: Base-Base interactions energy: -64.036 where: short stacking energy: -27.907 Base-Backbone interact. energy: -0.137 local terms energy: -54.757447 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -4.583 tors. eta vs tors. theta energy: 2.063 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: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -101.480747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.480747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.480747 (E_RNA) where: Base-Base interactions energy: -54.258 where: short stacking energy: -24.411 Base-Backbone interact. energy: -0.217 local terms energy: -47.005208 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -9.064 flat angles C4'-P-C4' energy: -7.237 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -4.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -90.591550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.591550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.591550 (E_RNA) where: Base-Base interactions energy: -46.146 where: short stacking energy: -21.110 Base-Backbone interact. energy: -0.445 local terms energy: -44.001217 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -11.590 flat angles P-C4'-P energy: -4.219 tors. eta vs tors. theta energy: 3.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -85.525358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.525358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.525358 (E_RNA) where: Base-Base interactions energy: -33.682 where: short stacking energy: -25.491 Base-Backbone interact. energy: -0.132 local terms energy: -51.711462 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -4.863 tors. eta vs tors. theta energy: 0.001 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: 1, replica: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -259.421521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.421521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.421521 (E_RNA) where: Base-Base interactions energy: -180.457 where: short stacking energy: -65.200 Base-Backbone interact. energy: -0.329 local terms energy: -78.635482 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -15.749 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: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -246.312071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.312071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.312071 (E_RNA) where: Base-Base interactions energy: -160.613 where: short stacking energy: -58.524 Base-Backbone interact. energy: -0.651 local terms energy: -85.048906 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -18.350 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: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -249.057063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.057063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.057063 (E_RNA) where: Base-Base interactions energy: -165.734 where: short stacking energy: -68.658 Base-Backbone interact. energy: 0.049 local terms energy: -83.372413 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -22.475 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: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -208.345306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.345306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.345306 (E_RNA) where: Base-Base interactions energy: -128.345 where: short stacking energy: -63.748 Base-Backbone interact. energy: -0.629 local terms energy: -79.370946 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -13.759 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -16.065 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: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -230.455962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.455962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.455962 (E_RNA) where: Base-Base interactions energy: -153.420 where: short stacking energy: -51.907 Base-Backbone interact. energy: -0.201 local terms energy: -76.835097 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -12.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -135.296987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.296987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.296987 (E_RNA) where: Base-Base interactions energy: -65.355 where: short stacking energy: -29.145 Base-Backbone interact. energy: -0.518 local terms energy: -69.423195 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -4.121 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: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -183.340448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.340448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.340448 (E_RNA) where: Base-Base interactions energy: -115.370 where: short stacking energy: -50.616 Base-Backbone interact. energy: -0.508 local terms energy: -67.461988 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -7.644 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: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -101.029664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.029664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.029664 (E_RNA) where: Base-Base interactions energy: -46.957 where: short stacking energy: -23.561 Base-Backbone interact. energy: 0.162 local terms energy: -54.234310 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -7.298 tors. eta vs tors. theta energy: 1.071 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: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -92.340950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.340950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.340950 (E_RNA) where: Base-Base interactions energy: -31.106 where: short stacking energy: -28.875 Base-Backbone interact. energy: -0.216 local terms energy: -61.018674 where: bonds (distance) C4'-P energy: -12.430 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -5.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -82.095112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.095112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.095112 (E_RNA) where: Base-Base interactions energy: -27.822 where: short stacking energy: -18.735 Base-Backbone interact. energy: -0.245 local terms energy: -54.028452 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -5.516 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: 2.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -265.573747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.573747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.573747 (E_RNA) where: Base-Base interactions energy: -181.831 where: short stacking energy: -61.431 Base-Backbone interact. energy: -0.274 local terms energy: -83.468400 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -16.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -227.527520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.527520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.527520 (E_RNA) where: Base-Base interactions energy: -150.765 where: short stacking energy: -59.275 Base-Backbone interact. energy: -0.569 local terms energy: -76.193593 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -18.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -251.484068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.484068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.484068 (E_RNA) where: Base-Base interactions energy: -172.149 where: short stacking energy: -68.441 Base-Backbone interact. energy: 1.292 local terms energy: -80.627262 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -20.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -218.143406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.143406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.143406 (E_RNA) where: Base-Base interactions energy: -139.290 where: short stacking energy: -58.000 Base-Backbone interact. energy: -1.002 local terms energy: -77.850816 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -13.380 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -20.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -221.540792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.540792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.540792 (E_RNA) where: Base-Base interactions energy: -152.254 where: short stacking energy: -54.216 Base-Backbone interact. energy: -0.080 local terms energy: -69.206868 where: bonds (distance) C4'-P energy: -11.411 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -13.374 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -19.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -178.932703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.932703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.932703 (E_RNA) where: Base-Base interactions energy: -101.011 where: short stacking energy: -54.905 Base-Backbone interact. energy: -0.028 local terms energy: -77.894061 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -15.577 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -16.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -187.192175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.192175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.192175 (E_RNA) where: Base-Base interactions energy: -114.838 where: short stacking energy: -48.432 Base-Backbone interact. energy: -0.098 local terms energy: -72.256491 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -14.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -88.319387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.319387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.319387 (E_RNA) where: Base-Base interactions energy: -32.983 where: short stacking energy: -23.780 Base-Backbone interact. energy: 0.675 local terms energy: -56.010958 where: bonds (distance) C4'-P energy: -12.560 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -2.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -85.441114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.441114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.441114 (E_RNA) where: Base-Base interactions energy: -34.080 where: short stacking energy: -23.275 Base-Backbone interact. energy: -0.959 local terms energy: -50.402406 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -3.223 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -2.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -84.731718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.731718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.731718 (E_RNA) where: Base-Base interactions energy: -33.418 where: short stacking energy: -23.191 Base-Backbone interact. energy: -0.766 local terms energy: -50.547236 where: bonds (distance) C4'-P energy: -10.862 bonds (distance) P-C4' energy: -13.192 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -10.357 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: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -264.613607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.613607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.613607 (E_RNA) where: Base-Base interactions energy: -177.472 where: short stacking energy: -60.760 Base-Backbone interact. energy: 0.389 local terms energy: -87.531183 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -19.159 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: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -271.318365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.318365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.318365 (E_RNA) where: Base-Base interactions energy: -183.288 where: short stacking energy: -75.487 Base-Backbone interact. energy: -1.562 local terms energy: -86.468877 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -20.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -235.717634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.717634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.717634 (E_RNA) where: Base-Base interactions energy: -155.597 where: short stacking energy: -66.965 Base-Backbone interact. energy: 0.566 local terms energy: -80.686740 where: bonds (distance) C4'-P energy: -12.537 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -20.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -232.406733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.406733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.406733 (E_RNA) where: Base-Base interactions energy: -156.172 where: short stacking energy: -53.424 Base-Backbone interact. energy: -0.012 local terms energy: -76.222679 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -16.999 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: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -225.817674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.817674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.817674 (E_RNA) where: Base-Base interactions energy: -145.886 where: short stacking energy: -61.956 Base-Backbone interact. energy: -0.041 local terms energy: -79.890671 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -6.704 tors. eta vs tors. theta energy: -18.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -178.014398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.014398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.014398 (E_RNA) where: Base-Base interactions energy: -109.656 where: short stacking energy: -39.584 Base-Backbone interact. energy: -0.925 local terms energy: -67.433728 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -6.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -181.164109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.164109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.164109 (E_RNA) where: Base-Base interactions energy: -123.940 where: short stacking energy: -46.202 Base-Backbone interact. energy: -0.144 local terms energy: -57.079625 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -6.383 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -14.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -137.929994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.929994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.929994 (E_RNA) where: Base-Base interactions energy: -80.064 where: short stacking energy: -39.321 Base-Backbone interact. energy: 0.058 local terms energy: -57.924082 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -7.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -86.192830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.192830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.192830 (E_RNA) where: Base-Base interactions energy: -29.525 where: short stacking energy: -29.925 Base-Backbone interact. energy: -0.189 local terms energy: -56.478686 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -15.002 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -6.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -84.728343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.728343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.728343 (E_RNA) where: Base-Base interactions energy: -33.801 where: short stacking energy: -22.117 Base-Backbone interact. energy: -0.198 local terms energy: -50.729007 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -11.716 flat angles C4'-P-C4' energy: -7.522 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -5.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -269.180456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.180456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.180456 (E_RNA) where: Base-Base interactions energy: -189.185 where: short stacking energy: -78.254 Base-Backbone interact. energy: -0.061 local terms energy: -79.933803 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -12.836 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: 2, replica: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -251.872649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.872649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.872649 (E_RNA) where: Base-Base interactions energy: -173.199 where: short stacking energy: -55.532 Base-Backbone interact. energy: -0.277 local terms energy: -78.395982 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -15.151 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: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -247.466333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.466333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.466333 (E_RNA) where: Base-Base interactions energy: -173.493 where: short stacking energy: -54.489 Base-Backbone interact. energy: -0.121 local terms energy: -73.852506 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -12.881 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -7.858 tors. eta vs tors. theta energy: -18.266 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: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -222.639767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.639767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.639767 (E_RNA) where: Base-Base interactions energy: -142.309 where: short stacking energy: -70.640 Base-Backbone interact. energy: 0.165 local terms energy: -80.495861 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -21.186 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: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -220.356038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.356038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.356038 (E_RNA) where: Base-Base interactions energy: -150.086 where: short stacking energy: -53.229 Base-Backbone interact. energy: -0.320 local terms energy: -69.949084 where: bonds (distance) C4'-P energy: -12.130 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -13.586 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -12.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -186.641906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.641906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.641906 (E_RNA) where: Base-Base interactions energy: -115.044 where: short stacking energy: -54.144 Base-Backbone interact. energy: -0.543 local terms energy: -71.054999 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -13.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -207.734002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.734002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.734002 (E_RNA) where: Base-Base interactions energy: -130.062 where: short stacking energy: -58.187 Base-Backbone interact. energy: -0.191 local terms energy: -77.480993 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -6.262 tors. eta vs tors. theta energy: -19.461 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: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -118.144184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.144184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.144184 (E_RNA) where: Base-Base interactions energy: -56.749 where: short stacking energy: -25.246 Base-Backbone interact. energy: -0.588 local terms energy: -60.806345 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -2.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -95.087881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.087881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.087881 (E_RNA) where: Base-Base interactions energy: -32.796 where: short stacking energy: -25.113 Base-Backbone interact. energy: -1.107 local terms energy: -61.185579 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: 0.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -82.696013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.696013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.696013 (E_RNA) where: Base-Base interactions energy: -32.859 where: short stacking energy: -29.403 Base-Backbone interact. energy: -0.245 local terms energy: -49.591958 where: bonds (distance) C4'-P energy: -7.705 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -0.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -270.869133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.869133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.869133 (E_RNA) where: Base-Base interactions energy: -193.418 where: short stacking energy: -75.626 Base-Backbone interact. energy: 0.009 local terms energy: -77.461000 where: bonds (distance) C4'-P energy: -11.634 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -16.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -239.066104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.066104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.066104 (E_RNA) where: Base-Base interactions energy: -155.674 where: short stacking energy: -64.041 Base-Backbone interact. energy: -0.142 local terms energy: -83.250123 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -17.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -259.526256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.526256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.526256 (E_RNA) where: Base-Base interactions energy: -177.299 where: short stacking energy: -60.002 Base-Backbone interact. energy: -0.213 local terms energy: -82.014244 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -16.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -228.080065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.080065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.080065 (E_RNA) where: Base-Base interactions energy: -158.227 where: short stacking energy: -57.419 Base-Backbone interact. energy: -0.320 local terms energy: -69.532201 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -12.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -191.750283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.750283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.750283 (E_RNA) where: Base-Base interactions energy: -117.632 where: short stacking energy: -52.939 Base-Backbone interact. energy: -0.780 local terms energy: -73.337752 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -13.966 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: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -168.360570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.360570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.360570 (E_RNA) where: Base-Base interactions energy: -97.713 where: short stacking energy: -47.753 Base-Backbone interact. energy: -0.259 local terms energy: -70.388499 where: bonds (distance) C4'-P energy: -11.216 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -12.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -146.868601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.868601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.868601 (E_RNA) where: Base-Base interactions energy: -86.403 where: short stacking energy: -39.168 Base-Backbone interact. energy: -0.241 local terms energy: -60.224847 where: bonds (distance) C4'-P energy: -10.177 bonds (distance) P-C4' energy: -13.766 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -7.784 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: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -113.043202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.043202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.043202 (E_RNA) where: Base-Base interactions energy: -59.158 where: short stacking energy: -21.798 Base-Backbone interact. energy: -1.515 local terms energy: -52.370819 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -10.369 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -5.333 tors. eta vs tors. theta energy: -3.635 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: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -87.075818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.075818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.075818 (E_RNA) where: Base-Base interactions energy: -39.363 where: short stacking energy: -29.256 Base-Backbone interact. energy: 0.127 local terms energy: -47.839598 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -13.767 flat angles C4'-P-C4' energy: -2.115 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -2.157 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: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -80.868125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.868125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.868125 (E_RNA) where: Base-Base interactions energy: -23.409 where: short stacking energy: -23.113 Base-Backbone interact. energy: 0.291 local terms energy: -57.749595 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -14.217 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -1.759 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: 1, replica: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -271.278517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.278517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.278517 (E_RNA) where: Base-Base interactions energy: -195.651 where: short stacking energy: -72.600 Base-Backbone interact. energy: -0.468 local terms energy: -75.159931 where: bonds (distance) C4'-P energy: -13.639 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -13.375 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -16.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -245.928250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.928250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.928250 (E_RNA) where: Base-Base interactions energy: -167.321 where: short stacking energy: -69.610 Base-Backbone interact. energy: -0.446 local terms energy: -78.161147 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -14.768 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -17.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -236.250510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.250510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.250510 (E_RNA) where: Base-Base interactions energy: -155.480 where: short stacking energy: -54.464 Base-Backbone interact. energy: -0.166 local terms energy: -80.604772 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -13.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -256.488883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.488883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.488883 (E_RNA) where: Base-Base interactions energy: -175.848 where: short stacking energy: -64.225 Base-Backbone interact. energy: -0.055 local terms energy: -80.585595 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -16.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -180.508727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.508727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.508727 (E_RNA) where: Base-Base interactions energy: -104.146 where: short stacking energy: -38.730 Base-Backbone interact. energy: 0.208 local terms energy: -76.570835 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -10.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -176.654697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.654697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.654697 (E_RNA) where: Base-Base interactions energy: -109.743 where: short stacking energy: -38.548 Base-Backbone interact. energy: -0.351 local terms energy: -66.560664 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -7.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -157.813227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.813227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.813227 (E_RNA) where: Base-Base interactions energy: -93.161 where: short stacking energy: -38.881 Base-Backbone interact. energy: -0.381 local terms energy: -64.271776 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -12.496 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -3.749 tors. eta vs tors. theta energy: -10.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -97.658156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.658156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.658156 (E_RNA) where: Base-Base interactions energy: -36.668 where: short stacking energy: -26.326 Base-Backbone interact. energy: 0.657 local terms energy: -61.647295 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -4.996 tors. eta vs tors. theta energy: -2.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -79.599262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.599262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.599262 (E_RNA) where: Base-Base interactions energy: -27.815 where: short stacking energy: -13.956 Base-Backbone interact. energy: -0.093 local terms energy: -51.690879 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -4.593 tors. eta vs tors. theta energy: 1.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -99.459825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.459825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.459825 (E_RNA) where: Base-Base interactions energy: -42.775 where: short stacking energy: -23.695 Base-Backbone interact. energy: -1.240 local terms energy: -55.444738 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -9.048 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: 1.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -274.181487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.181487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.181487 (E_RNA) where: Base-Base interactions energy: -198.206 where: short stacking energy: -78.733 Base-Backbone interact. energy: -0.839 local terms energy: -75.136274 where: bonds (distance) C4'-P energy: -12.297 bonds (distance) P-C4' energy: -13.840 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -17.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -234.511050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.511050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.511050 (E_RNA) where: Base-Base interactions energy: -149.806 where: short stacking energy: -48.789 Base-Backbone interact. energy: 0.099 local terms energy: -84.804364 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -11.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -235.916787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.916787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.916787 (E_RNA) where: Base-Base interactions energy: -158.676 where: short stacking energy: -57.304 Base-Backbone interact. energy: -1.537 local terms energy: -75.704254 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -16.817 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -5.666 tors. eta vs tors. theta energy: -15.266 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: 113 Temperature: 1.050000 Total energy: -249.023885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.023885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.023885 (E_RNA) where: Base-Base interactions energy: -174.410 where: short stacking energy: -57.944 Base-Backbone interact. energy: -1.859 local terms energy: -72.755363 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -14.999 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: -19.789 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: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -210.943989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.943989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.943989 (E_RNA) where: Base-Base interactions energy: -135.456 where: short stacking energy: -64.846 Base-Backbone interact. energy: -0.143 local terms energy: -75.345443 where: bonds (distance) C4'-P energy: -6.323 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -19.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -157.718893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.718893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.718893 (E_RNA) where: Base-Base interactions energy: -86.818 where: short stacking energy: -41.646 Base-Backbone interact. energy: -1.344 local terms energy: -69.557257 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -12.234 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -8.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -217.999923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.999923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.999923 (E_RNA) where: Base-Base interactions energy: -139.758 where: short stacking energy: -49.677 Base-Backbone interact. energy: -1.160 local terms energy: -77.082257 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -16.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -93.174781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.174781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.174781 (E_RNA) where: Base-Base interactions energy: -28.264 where: short stacking energy: -27.351 Base-Backbone interact. energy: -0.255 local terms energy: -64.656281 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -12.059 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -2.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -87.654199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.654199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.654199 (E_RNA) where: Base-Base interactions energy: -26.059 where: short stacking energy: -23.388 Base-Backbone interact. energy: 0.011 local terms energy: -61.606866 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -0.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -97.872048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.872048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.872048 (E_RNA) where: Base-Base interactions energy: -44.003 where: short stacking energy: -19.086 Base-Backbone interact. energy: 1.285 local terms energy: -55.154128 where: bonds (distance) C4'-P energy: -9.839 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -12.811 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -0.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -269.988146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.988146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.988146 (E_RNA) where: Base-Base interactions energy: -187.908 where: short stacking energy: -71.005 Base-Backbone interact. energy: 0.551 local terms energy: -82.631538 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -19.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -235.186776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.186776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.186776 (E_RNA) where: Base-Base interactions energy: -150.179 where: short stacking energy: -65.058 Base-Backbone interact. energy: -0.984 local terms energy: -84.023780 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -21.231 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: 114 Temperature: 1.000000 Total energy: -250.823172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.823172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.823172 (E_RNA) where: Base-Base interactions energy: -165.398 where: short stacking energy: -47.963 Base-Backbone interact. energy: -0.904 local terms energy: -84.521283 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -17.379 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: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -228.831716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.831716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.831716 (E_RNA) where: Base-Base interactions energy: -151.548 where: short stacking energy: -50.409 Base-Backbone interact. energy: -0.980 local terms energy: -76.304564 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -15.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -204.147861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.147861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.147861 (E_RNA) where: Base-Base interactions energy: -123.963 where: short stacking energy: -59.812 Base-Backbone interact. energy: -0.080 local terms energy: -80.104857 where: bonds (distance) C4'-P energy: -11.213 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -20.327 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: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -175.879011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.879011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.879011 (E_RNA) where: Base-Base interactions energy: -112.178 where: short stacking energy: -42.025 Base-Backbone interact. energy: -0.253 local terms energy: -63.447673 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -9.129 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -10.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -199.751809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.751809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.751809 (E_RNA) where: Base-Base interactions energy: -128.363 where: short stacking energy: -48.765 Base-Backbone interact. energy: -1.238 local terms energy: -70.150618 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -13.751 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -11.768 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: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -88.153605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.153605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.153605 (E_RNA) where: Base-Base interactions energy: -27.961 where: short stacking energy: -27.961 Base-Backbone interact. energy: -0.098 local terms energy: -60.094032 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: -4.230 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: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -89.188219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.188219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.188219 (E_RNA) where: Base-Base interactions energy: -32.732 where: short stacking energy: -23.464 Base-Backbone interact. energy: 0.793 local terms energy: -57.249859 where: bonds (distance) C4'-P energy: -12.522 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -0.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -89.269500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.269500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.269500 (E_RNA) where: Base-Base interactions energy: -47.359 where: short stacking energy: -25.426 Base-Backbone interact. energy: -0.462 local terms energy: -41.448785 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -4.894 flat angles P-C4'-P energy: -0.762 tors. eta vs tors. theta energy: -0.006 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: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -269.040775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.040775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.040775 (E_RNA) where: Base-Base interactions energy: -187.695 where: short stacking energy: -69.192 Base-Backbone interact. energy: 0.003 local terms energy: -81.348622 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -15.172 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -19.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -264.114918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.114918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.114918 (E_RNA) where: Base-Base interactions energy: -176.723 where: short stacking energy: -65.025 Base-Backbone interact. energy: -0.274 local terms energy: -87.117728 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -21.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -236.289448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.289448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.289448 (E_RNA) where: Base-Base interactions energy: -153.807 where: short stacking energy: -68.989 Base-Backbone interact. energy: -0.357 local terms energy: -82.125488 where: bonds (distance) C4'-P energy: -12.060 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -20.591 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: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -229.780661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.780661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.780661 (E_RNA) where: Base-Base interactions energy: -162.271 where: short stacking energy: -53.565 Base-Backbone interact. energy: -0.012 local terms energy: -67.497311 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -13.397 flat angles C4'-P-C4' energy: -12.923 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -13.457 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: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -185.309586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.309586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.309586 (E_RNA) where: Base-Base interactions energy: -114.775 where: short stacking energy: -48.520 Base-Backbone interact. energy: -0.286 local terms energy: -70.249304 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -14.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -177.712130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.712130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.712130 (E_RNA) where: Base-Base interactions energy: -110.593 where: short stacking energy: -34.880 Base-Backbone interact. energy: -0.409 local terms energy: -66.710373 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -7.592 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: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -166.437088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.437088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.437088 (E_RNA) where: Base-Base interactions energy: -100.704 where: short stacking energy: -44.191 Base-Backbone interact. energy: -0.725 local terms energy: -65.007527 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -12.854 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -9.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -93.865291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.865291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.865291 (E_RNA) where: Base-Base interactions energy: -43.178 where: short stacking energy: -19.656 Base-Backbone interact. energy: -1.054 local terms energy: -49.632932 where: bonds (distance) C4'-P energy: -8.623 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: 0.702 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: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -116.581928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.581928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.581928 (E_RNA) where: Base-Base interactions energy: -62.194 where: short stacking energy: -26.624 Base-Backbone interact. energy: 5.304 local terms energy: -59.691485 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -7.020 tors. eta vs tors. theta energy: -0.416 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: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -82.065052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.065052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.065052 (E_RNA) where: Base-Base interactions energy: -24.946 where: short stacking energy: -20.702 Base-Backbone interact. energy: -0.199 local terms energy: -56.920155 where: bonds (distance) C4'-P energy: -13.182 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -6.892 tors. eta vs tors. theta energy: -0.918 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: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -268.647136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.647136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.647136 (E_RNA) where: Base-Base interactions energy: -187.442 where: short stacking energy: -68.705 Base-Backbone interact. energy: -0.207 local terms energy: -80.997743 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -7.204 tors. eta vs tors. theta energy: -19.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -267.706643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.706643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.706643 (E_RNA) where: Base-Base interactions energy: -186.130 where: short stacking energy: -70.836 Base-Backbone interact. energy: -0.272 local terms energy: -81.304997 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -18.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -240.619162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.619162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.619162 (E_RNA) where: Base-Base interactions energy: -154.886 where: short stacking energy: -59.768 Base-Backbone interact. energy: -0.064 local terms energy: -85.669799 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -20.614 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: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -218.425762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.425762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.425762 (E_RNA) where: Base-Base interactions energy: -141.333 where: short stacking energy: -49.394 Base-Backbone interact. energy: -0.260 local terms energy: -76.832576 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -11.969 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -14.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -205.622705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.622705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.622705 (E_RNA) where: Base-Base interactions energy: -123.317 where: short stacking energy: -66.306 Base-Backbone interact. energy: -0.060 local terms energy: -82.245761 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -22.747 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: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -162.767602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.767602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.767602 (E_RNA) where: Base-Base interactions energy: -82.341 where: short stacking energy: -33.796 Base-Backbone interact. energy: -0.149 local terms energy: -80.277883 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -10.815 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: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -171.871651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.871651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.871651 (E_RNA) where: Base-Base interactions energy: -106.494 where: short stacking energy: -43.425 Base-Backbone interact. energy: 1.206 local terms energy: -66.584008 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -13.202 flat angles P-C4'-P energy: -10.010 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: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -85.612087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.612087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.612087 (E_RNA) where: Base-Base interactions energy: -26.585 where: short stacking energy: -19.239 Base-Backbone interact. energy: 0.114 local terms energy: -59.141155 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: 1.181 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: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -112.764218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.764218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.764218 (E_RNA) where: Base-Base interactions energy: -64.304 where: short stacking energy: -31.374 Base-Backbone interact. energy: -0.463 local terms energy: -47.997070 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -10.910 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: 0.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -86.742353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.742353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.742353 (E_RNA) where: Base-Base interactions energy: -28.823 where: short stacking energy: -25.858 Base-Backbone interact. energy: -1.637 local terms energy: -56.281671 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -9.258 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: 0.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -275.724285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.724285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.724285 (E_RNA) where: Base-Base interactions energy: -191.241 where: short stacking energy: -65.909 Base-Backbone interact. energy: 0.844 local terms energy: -85.326774 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -20.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -275.074217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.074217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.074217 (E_RNA) where: Base-Base interactions energy: -193.606 where: short stacking energy: -76.910 Base-Backbone interact. energy: -0.289 local terms energy: -81.179291 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -13.206 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -20.355 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: 3, replica: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -240.014759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.014759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.014759 (E_RNA) where: Base-Base interactions energy: -152.135 where: short stacking energy: -68.008 Base-Backbone interact. energy: -0.001 local terms energy: -87.878953 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -24.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -218.041207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.041207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.041207 (E_RNA) where: Base-Base interactions energy: -134.664 where: short stacking energy: -56.769 Base-Backbone interact. energy: -0.186 local terms energy: -83.191007 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -9.803 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: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -211.869146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.869146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.869146 (E_RNA) where: Base-Base interactions energy: -143.334 where: short stacking energy: -59.133 Base-Backbone interact. energy: -0.065 local terms energy: -68.469922 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -6.871 tors. eta vs tors. theta energy: -14.015 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: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -184.603177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.603177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.603177 (E_RNA) where: Base-Base interactions energy: -116.834 where: short stacking energy: -48.645 Base-Backbone interact. energy: 1.206 local terms energy: -68.974287 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -10.761 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: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -124.990698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.990698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.990698 (E_RNA) where: Base-Base interactions energy: -64.825 where: short stacking energy: -29.552 Base-Backbone interact. energy: -0.419 local terms energy: -59.746194 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -2.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -105.901489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.901489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.901489 (E_RNA) where: Base-Base interactions energy: -43.384 where: short stacking energy: -17.817 Base-Backbone interact. energy: 0.085 local terms energy: -62.602868 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -0.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -100.290047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.290047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.290047 (E_RNA) where: Base-Base interactions energy: -47.079 where: short stacking energy: -14.768 Base-Backbone interact. energy: -0.916 local terms energy: -52.294229 where: bonds (distance) C4'-P energy: -10.948 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -11.653 flat angles P-C4'-P energy: -8.595 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: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -90.837574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.837574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.837574 (E_RNA) where: Base-Base interactions energy: -39.802 where: short stacking energy: -31.988 Base-Backbone interact. energy: -0.068 local terms energy: -50.967402 where: bonds (distance) C4'-P energy: -10.413 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -9.339 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -2.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -281.428166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.428166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.428166 (E_RNA) where: Base-Base interactions energy: -192.129 where: short stacking energy: -76.732 Base-Backbone interact. energy: 0.402 local terms energy: -89.701551 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -21.307 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: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -265.018148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.018148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.018148 (E_RNA) where: Base-Base interactions energy: -187.552 where: short stacking energy: -56.900 Base-Backbone interact. energy: -0.345 local terms energy: -77.121098 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -10.525 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -21.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -218.224655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.224655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.224655 (E_RNA) where: Base-Base interactions energy: -134.325 where: short stacking energy: -55.614 Base-Backbone interact. energy: -0.065 local terms energy: -83.834928 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -13.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -198.991975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.991975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.991975 (E_RNA) where: Base-Base interactions energy: -124.250 where: short stacking energy: -59.285 Base-Backbone interact. energy: 0.029 local terms energy: -74.770752 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -11.615 flat angles C4'-P-C4' energy: -14.945 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -20.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -228.592872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.592872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.592872 (E_RNA) where: Base-Base interactions energy: -153.342 where: short stacking energy: -62.633 Base-Backbone interact. energy: -0.157 local terms energy: -75.093455 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -14.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -190.836220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.836220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.836220 (E_RNA) where: Base-Base interactions energy: -128.563 where: short stacking energy: -58.226 Base-Backbone interact. energy: 1.876 local terms energy: -64.148246 where: bonds (distance) C4'-P energy: -12.093 bonds (distance) P-C4' energy: -10.092 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -15.782 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: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -93.155246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.155246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.155246 (E_RNA) where: Base-Base interactions energy: -32.601 where: short stacking energy: -23.969 Base-Backbone interact. energy: -0.159 local terms energy: -60.395004 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -14.023 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -1.752 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: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -88.974978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.974978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.974978 (E_RNA) where: Base-Base interactions energy: -36.937 where: short stacking energy: -17.094 Base-Backbone interact. energy: -0.099 local terms energy: -51.939256 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -7.548 tors. eta vs tors. theta energy: 6.408 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: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -107.492610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.492610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.492610 (E_RNA) where: Base-Base interactions energy: -46.529 where: short stacking energy: -23.497 Base-Backbone interact. energy: -1.152 local terms energy: -59.811287 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -0.649 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: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -90.630708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.630708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.630708 (E_RNA) where: Base-Base interactions energy: -46.316 where: short stacking energy: -21.192 Base-Backbone interact. energy: 0.625 local terms energy: -44.940259 where: bonds (distance) C4'-P energy: -13.029 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -11.361 flat angles P-C4'-P energy: -7.670 tors. eta vs tors. theta energy: 5.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -274.078489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.078489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.078489 (E_RNA) where: Base-Base interactions energy: -191.555 where: short stacking energy: -77.840 Base-Backbone interact. energy: -1.151 local terms energy: -81.372961 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -19.105 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: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -278.313813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.313813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.313813 (E_RNA) where: Base-Base interactions energy: -197.672 where: short stacking energy: -59.447 Base-Backbone interact. energy: -0.259 local terms energy: -80.383179 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -16.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -242.661321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.661321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.661321 (E_RNA) where: Base-Base interactions energy: -164.966 where: short stacking energy: -57.804 Base-Backbone interact. energy: -0.005 local terms energy: -77.689515 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -16.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -226.468790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.468790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.468790 (E_RNA) where: Base-Base interactions energy: -147.303 where: short stacking energy: -55.668 Base-Backbone interact. energy: -0.007 local terms energy: -79.158581 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -17.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -219.522066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.522066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.522066 (E_RNA) where: Base-Base interactions energy: -142.511 where: short stacking energy: -62.635 Base-Backbone interact. energy: -0.032 local terms energy: -76.979819 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -17.325 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: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -193.377909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.377909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.377909 (E_RNA) where: Base-Base interactions energy: -118.336 where: short stacking energy: -54.976 Base-Backbone interact. energy: -0.131 local terms energy: -74.911441 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -15.210 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: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -108.707878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.707878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.707878 (E_RNA) where: Base-Base interactions energy: -43.359 where: short stacking energy: -23.116 Base-Backbone interact. energy: -0.374 local terms energy: -64.975362 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -13.215 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -2.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -104.092387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.092387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.092387 (E_RNA) where: Base-Base interactions energy: -44.172 where: short stacking energy: -23.595 Base-Backbone interact. energy: -0.033 local terms energy: -59.887449 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -13.905 flat angles C4'-P-C4' energy: -12.566 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -8.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -96.606871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.606871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.606871 (E_RNA) where: Base-Base interactions energy: -33.909 where: short stacking energy: -26.661 Base-Backbone interact. energy: 0.247 local terms energy: -62.944460 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -12.416 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -6.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -90.914142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.914142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.914142 (E_RNA) where: Base-Base interactions energy: -29.251 where: short stacking energy: -29.251 Base-Backbone interact. energy: -0.183 local terms energy: -61.479416 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -9.424 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: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -272.360032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.360032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.360032 (E_RNA) where: Base-Base interactions energy: -189.664 where: short stacking energy: -67.911 Base-Backbone interact. energy: -0.034 local terms energy: -82.661617 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -18.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -277.334895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.334895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.334895 (E_RNA) where: Base-Base interactions energy: -195.331 where: short stacking energy: -70.725 Base-Backbone interact. energy: -0.597 local terms energy: -81.407769 where: bonds (distance) C4'-P energy: -12.209 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -14.390 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: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -249.575500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.575500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.575500 (E_RNA) where: Base-Base interactions energy: -166.687 where: short stacking energy: -68.116 Base-Backbone interact. energy: -0.021 local terms energy: -82.867618 where: bonds (distance) C4'-P energy: -11.813 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -20.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -221.352202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.352202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.352202 (E_RNA) where: Base-Base interactions energy: -143.775 where: short stacking energy: -44.156 Base-Backbone interact. energy: -0.812 local terms energy: -76.764841 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -13.773 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -11.244 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: 120 Temperature: 1.100000 Total energy: -227.435361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.435361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.435361 (E_RNA) where: Base-Base interactions energy: -151.859 where: short stacking energy: -57.201 Base-Backbone interact. energy: -0.152 local terms energy: -75.424413 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -17.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -196.028738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.028738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.028738 (E_RNA) where: Base-Base interactions energy: -119.114 where: short stacking energy: -54.145 Base-Backbone interact. energy: -0.169 local terms energy: -76.745710 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -11.251 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: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -140.907637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.907637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.907637 (E_RNA) where: Base-Base interactions energy: -79.748 where: short stacking energy: -28.623 Base-Backbone interact. energy: -1.127 local terms energy: -60.031896 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -9.567 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -7.669 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: 120 Temperature: 1.250000 Total energy: -92.860851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.860851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.860851 (E_RNA) where: Base-Base interactions energy: -36.651 where: short stacking energy: -30.319 Base-Backbone interact. energy: -0.387 local terms energy: -55.822898 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -12.199 flat angles P-C4'-P energy: -6.320 tors. eta vs tors. theta energy: -2.269 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: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -92.356269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.356269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.356269 (E_RNA) where: Base-Base interactions energy: -41.002 where: short stacking energy: -14.876 Base-Backbone interact. energy: 0.287 local terms energy: -51.641737 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -10.051 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: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -83.486807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.486807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.486807 (E_RNA) where: Base-Base interactions energy: -28.039 where: short stacking energy: -20.636 Base-Backbone interact. energy: -0.123 local terms energy: -55.324387 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -13.521 flat angles P-C4'-P energy: -2.435 tors. eta vs tors. theta energy: -4.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -280.612099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.612099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.612099 (E_RNA) where: Base-Base interactions energy: -197.055 where: short stacking energy: -70.507 Base-Backbone interact. energy: -0.139 local terms energy: -83.417416 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -17.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -276.249367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.249367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.249367 (E_RNA) where: Base-Base interactions energy: -201.392 where: short stacking energy: -68.717 Base-Backbone interact. energy: -0.206 local terms energy: -74.651544 where: bonds (distance) C4'-P energy: -12.111 bonds (distance) P-C4' energy: -13.662 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -17.781 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: 121 Temperature: 1.000000 Total energy: -238.399131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.399131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.399131 (E_RNA) where: Base-Base interactions energy: -156.957 where: short stacking energy: -67.438 Base-Backbone interact. energy: -0.201 local terms energy: -81.240347 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -25.085 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: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -232.185851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.185851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.185851 (E_RNA) where: Base-Base interactions energy: -149.154 where: short stacking energy: -57.457 Base-Backbone interact. energy: -1.167 local terms energy: -81.865157 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -20.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -227.306869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.306869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.306869 (E_RNA) where: Base-Base interactions energy: -150.599 where: short stacking energy: -63.236 Base-Backbone interact. energy: -0.023 local terms energy: -76.684686 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -14.509 flat angles P-C4'-P energy: -10.760 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: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -198.946770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.946770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.946770 (E_RNA) where: Base-Base interactions energy: -122.088 where: short stacking energy: -50.144 Base-Backbone interact. energy: -2.163 local terms energy: -74.695160 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -14.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -159.666999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.666999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.666999 (E_RNA) where: Base-Base interactions energy: -92.429 where: short stacking energy: -45.502 Base-Backbone interact. energy: -0.339 local terms energy: -66.898909 where: bonds (distance) C4'-P energy: -9.091 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -9.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -102.671861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.671861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.671861 (E_RNA) where: Base-Base interactions energy: -40.157 where: short stacking energy: -25.810 Base-Backbone interact. energy: -0.661 local terms energy: -61.853908 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -4.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -76.812264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.812264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.812264 (E_RNA) where: Base-Base interactions energy: -20.617 where: short stacking energy: -20.617 Base-Backbone interact. energy: 0.502 local terms energy: -56.697022 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: 0.902 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: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -79.798953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.798953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.798953 (E_RNA) where: Base-Base interactions energy: -24.328 where: short stacking energy: -12.564 Base-Backbone interact. energy: 1.991 local terms energy: -57.461178 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: 6.709 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: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -280.325630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.325630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.325630 (E_RNA) where: Base-Base interactions energy: -200.929 where: short stacking energy: -68.003 Base-Backbone interact. energy: -0.016 local terms energy: -79.380345 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -18.134 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: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -282.765955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.765955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.765955 (E_RNA) where: Base-Base interactions energy: -199.565 where: short stacking energy: -75.870 Base-Backbone interact. energy: -0.632 local terms energy: -82.569175 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -19.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -243.608847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.608847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.608847 (E_RNA) where: Base-Base interactions energy: -161.714 where: short stacking energy: -58.719 Base-Backbone interact. energy: -1.336 local terms energy: -80.558316 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -12.990 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -17.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -219.061977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.061977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.061977 (E_RNA) where: Base-Base interactions energy: -147.746 where: short stacking energy: -61.742 Base-Backbone interact. energy: -0.173 local terms energy: -71.142450 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -8.454 tors. eta vs tors. theta energy: -14.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -194.600774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.600774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.600774 (E_RNA) where: Base-Base interactions energy: -128.822 where: short stacking energy: -60.747 Base-Backbone interact. energy: -0.361 local terms energy: -65.418451 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -9.650 flat angles C4'-P-C4' energy: -11.265 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -16.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -209.720931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.720931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.720931 (E_RNA) where: Base-Base interactions energy: -135.348 where: short stacking energy: -51.195 Base-Backbone interact. energy: -0.578 local terms energy: -73.794452 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -16.683 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: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -149.017119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.017119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.017119 (E_RNA) where: Base-Base interactions energy: -83.718 where: short stacking energy: -42.955 Base-Backbone interact. energy: -0.135 local terms energy: -65.163946 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -13.609 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -10.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -94.796476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.796476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.796476 (E_RNA) where: Base-Base interactions energy: -42.940 where: short stacking energy: -21.517 Base-Backbone interact. energy: -0.355 local terms energy: -51.500733 where: bonds (distance) C4'-P energy: -8.779 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -13.046 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -5.078 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: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -87.201963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.201963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.201963 (E_RNA) where: Base-Base interactions energy: -27.643 where: short stacking energy: -26.992 Base-Backbone interact. energy: -0.072 local terms energy: -59.486625 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -3.633 tors. eta vs tors. theta energy: -5.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -87.597889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.597889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.597889 (E_RNA) where: Base-Base interactions energy: -36.407 where: short stacking energy: -31.812 Base-Backbone interact. energy: -0.203 local terms energy: -50.987879 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -7.697 flat angles P-C4'-P energy: -5.860 tors. eta vs tors. theta energy: -1.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -285.605701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.605701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.605701 (E_RNA) where: Base-Base interactions energy: -199.105 where: short stacking energy: -60.948 Base-Backbone interact. energy: -0.537 local terms energy: -85.963687 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -19.816 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: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -274.066953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.066953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.066953 (E_RNA) where: Base-Base interactions energy: -190.890 where: short stacking energy: -70.661 Base-Backbone interact. energy: 0.001 local terms energy: -83.177556 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -19.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -239.359250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.359250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.359250 (E_RNA) where: Base-Base interactions energy: -159.797 where: short stacking energy: -69.380 Base-Backbone interact. energy: -0.018 local terms energy: -79.544617 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -7.337 tors. eta vs tors. theta energy: -19.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -209.193264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.193264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.193264 (E_RNA) where: Base-Base interactions energy: -125.200 where: short stacking energy: -65.331 Base-Backbone interact. energy: -0.156 local terms energy: -83.837230 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -20.450 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: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -200.392296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.392296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.392296 (E_RNA) where: Base-Base interactions energy: -129.555 where: short stacking energy: -51.470 Base-Backbone interact. energy: -0.864 local terms energy: -69.972949 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -10.224 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: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -194.585006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.585006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.585006 (E_RNA) where: Base-Base interactions energy: -122.643 where: short stacking energy: -49.926 Base-Backbone interact. energy: 0.421 local terms energy: -72.363319 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -11.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -108.263095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.263095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.263095 (E_RNA) where: Base-Base interactions energy: -53.019 where: short stacking energy: -23.298 Base-Backbone interact. energy: 3.732 local terms energy: -58.976228 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -6.334 tors. eta vs tors. theta energy: -5.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -99.615871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.615871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.615871 (E_RNA) where: Base-Base interactions energy: -41.639 where: short stacking energy: -41.639 Base-Backbone interact. energy: -0.057 local terms energy: -57.920311 where: bonds (distance) C4'-P energy: -12.018 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -9.648 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -6.741 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: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -99.220934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.220934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.220934 (E_RNA) where: Base-Base interactions energy: -46.154 where: short stacking energy: -17.030 Base-Backbone interact. energy: 0.068 local terms energy: -53.135144 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -11.757 flat angles C4'-P-C4' energy: -11.056 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: 0.547 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: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -82.809026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.809026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.809026 (E_RNA) where: Base-Base interactions energy: -29.495 where: short stacking energy: -21.243 Base-Backbone interact. energy: -2.144 local terms energy: -51.170118 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -12.477 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: 2.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -276.927089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.927089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.927089 (E_RNA) where: Base-Base interactions energy: -191.679 where: short stacking energy: -66.995 Base-Backbone interact. energy: -0.709 local terms energy: -84.539128 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -18.117 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: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -272.323768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.323768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.323768 (E_RNA) where: Base-Base interactions energy: -187.892 where: short stacking energy: -68.551 Base-Backbone interact. energy: -0.023 local terms energy: -84.409065 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -18.888 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: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -240.176035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.176035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.176035 (E_RNA) where: Base-Base interactions energy: -157.924 where: short stacking energy: -65.056 Base-Backbone interact. energy: 0.126 local terms energy: -82.378764 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -18.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -203.999555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.999555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.999555 (E_RNA) where: Base-Base interactions energy: -123.845 where: short stacking energy: -60.227 Base-Backbone interact. energy: -0.044 local terms energy: -80.110209 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -13.310 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -18.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -211.267128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.267128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.267128 (E_RNA) where: Base-Base interactions energy: -134.406 where: short stacking energy: -55.120 Base-Backbone interact. energy: -0.067 local terms energy: -76.794609 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -14.752 flat angles C4'-P-C4' energy: -13.705 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -18.689 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: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -181.186813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.186813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.186813 (E_RNA) where: Base-Base interactions energy: -116.533 where: short stacking energy: -52.691 Base-Backbone interact. energy: -0.320 local terms energy: -64.333788 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -7.092 tors. eta vs tors. theta energy: -9.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -150.150543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.150543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.150543 (E_RNA) where: Base-Base interactions energy: -89.167 where: short stacking energy: -43.066 Base-Backbone interact. energy: -0.206 local terms energy: -60.777148 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -6.564 tors. eta vs tors. theta energy: -6.066 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: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -105.967791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.967791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.967791 (E_RNA) where: Base-Base interactions energy: -37.286 where: short stacking energy: -25.031 Base-Backbone interact. energy: -0.101 local terms energy: -68.580806 where: bonds (distance) C4'-P energy: -11.605 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -10.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -91.034283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.034283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.034283 (E_RNA) where: Base-Base interactions energy: -41.868 where: short stacking energy: -21.835 Base-Backbone interact. energy: 2.468 local terms energy: -51.633900 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -5.464 tors. eta vs tors. theta energy: 3.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -84.964835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.964835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.964835 (E_RNA) where: Base-Base interactions energy: -31.049 where: short stacking energy: -14.209 Base-Backbone interact. energy: -0.084 local terms energy: -53.832039 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -12.786 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -1.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -269.616035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.616035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.616035 (E_RNA) where: Base-Base interactions energy: -189.820 where: short stacking energy: -67.144 Base-Backbone interact. energy: -0.481 local terms energy: -79.314988 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -17.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -269.033975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.033975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.033975 (E_RNA) where: Base-Base interactions energy: -195.782 where: short stacking energy: -69.992 Base-Backbone interact. energy: -0.015 local terms energy: -73.237462 where: bonds (distance) C4'-P energy: -11.960 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -12.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -237.963594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.963594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.963594 (E_RNA) where: Base-Base interactions energy: -158.712 where: short stacking energy: -61.206 Base-Backbone interact. energy: -0.060 local terms energy: -79.191453 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -18.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -218.901926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.901926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.901926 (E_RNA) where: Base-Base interactions energy: -136.358 where: short stacking energy: -65.453 Base-Backbone interact. energy: -0.784 local terms energy: -81.759764 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -17.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -197.008128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.008128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.008128 (E_RNA) where: Base-Base interactions energy: -121.786 where: short stacking energy: -51.009 Base-Backbone interact. energy: -0.627 local terms energy: -74.594651 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -13.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -210.782268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.782268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.782268 (E_RNA) where: Base-Base interactions energy: -137.617 where: short stacking energy: -58.303 Base-Backbone interact. energy: -0.122 local terms energy: -73.043616 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -13.629 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -15.532 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: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -156.922860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.922860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.922860 (E_RNA) where: Base-Base interactions energy: -96.496 where: short stacking energy: -33.298 Base-Backbone interact. energy: 2.110 local terms energy: -62.536789 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: -1.071 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: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -87.950028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.950028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.950028 (E_RNA) where: Base-Base interactions energy: -34.095 where: short stacking energy: -28.951 Base-Backbone interact. energy: 0.441 local terms energy: -54.295273 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -12.309 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -1.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -92.403728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.403728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.403728 (E_RNA) where: Base-Base interactions energy: -50.272 where: short stacking energy: -32.336 Base-Backbone interact. energy: -0.176 local terms energy: -41.955317 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -2.912 flat angles P-C4'-P energy: -7.583 tors. eta vs tors. theta energy: 0.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -82.770959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.770959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.770959 (E_RNA) where: Base-Base interactions energy: -32.576 where: short stacking energy: -25.027 Base-Backbone interact. energy: 4.120 local terms energy: -54.315193 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: 0.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -286.107457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.107457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.107457 (E_RNA) where: Base-Base interactions energy: -202.290 where: short stacking energy: -75.985 Base-Backbone interact. energy: -0.028 local terms energy: -83.789357 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -18.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -260.085422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.085422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.085422 (E_RNA) where: Base-Base interactions energy: -177.296 where: short stacking energy: -60.220 Base-Backbone interact. energy: 0.259 local terms energy: -83.048324 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -15.324 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -16.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -230.780642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.780642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.780642 (E_RNA) where: Base-Base interactions energy: -143.600 where: short stacking energy: -58.766 Base-Backbone interact. energy: -0.468 local terms energy: -86.712531 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -14.133 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -19.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -225.551727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.551727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.551727 (E_RNA) where: Base-Base interactions energy: -144.107 where: short stacking energy: -53.991 Base-Backbone interact. energy: 1.177 local terms energy: -82.621547 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -11.031 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: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -214.927280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.927280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.927280 (E_RNA) where: Base-Base interactions energy: -131.209 where: short stacking energy: -58.670 Base-Backbone interact. energy: -0.002 local terms energy: -83.716058 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -18.908 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: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -179.398293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.398293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.398293 (E_RNA) where: Base-Base interactions energy: -111.921 where: short stacking energy: -46.214 Base-Backbone interact. energy: -0.642 local terms energy: -66.834917 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -9.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -165.853951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.853951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.853951 (E_RNA) where: Base-Base interactions energy: -102.283 where: short stacking energy: -40.319 Base-Backbone interact. energy: -0.598 local terms energy: -62.973696 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -11.740 flat angles P-C4'-P energy: -8.479 tors. eta vs tors. theta energy: -7.270 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: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -83.233920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.233920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.233920 (E_RNA) where: Base-Base interactions energy: -30.098 where: short stacking energy: -24.691 Base-Backbone interact. energy: -0.272 local terms energy: -52.864588 where: bonds (distance) C4'-P energy: -12.909 bonds (distance) P-C4' energy: -13.205 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: 0.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -100.020056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.020056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.020056 (E_RNA) where: Base-Base interactions energy: -38.975 where: short stacking energy: -17.862 Base-Backbone interact. energy: -0.413 local terms energy: -60.632383 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -9.338 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: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -90.769169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.769169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.769169 (E_RNA) where: Base-Base interactions energy: -39.994 where: short stacking energy: -20.605 Base-Backbone interact. energy: 0.808 local terms energy: -51.583533 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -12.674 flat angles P-C4'-P energy: -7.098 tors. eta vs tors. theta energy: 0.196 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: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -276.527694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.527694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.527694 (E_RNA) where: Base-Base interactions energy: -197.318 where: short stacking energy: -76.774 Base-Backbone interact. energy: -0.133 local terms energy: -79.077113 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -16.443 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: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -268.589359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.589359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.589359 (E_RNA) where: Base-Base interactions energy: -185.381 where: short stacking energy: -65.960 Base-Backbone interact. energy: -0.366 local terms energy: -82.843161 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -16.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -228.416080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.416080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.416080 (E_RNA) where: Base-Base interactions energy: -140.565 where: short stacking energy: -53.985 Base-Backbone interact. energy: -1.072 local terms energy: -86.779286 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -19.900 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: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -219.510675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.510675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.510675 (E_RNA) where: Base-Base interactions energy: -141.995 where: short stacking energy: -66.371 Base-Backbone interact. energy: -0.507 local terms energy: -77.007918 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -12.961 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -19.297 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: 127 Temperature: 1.100000 Total energy: -200.336725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.336725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.336725 (E_RNA) where: Base-Base interactions energy: -129.593 where: short stacking energy: -54.459 Base-Backbone interact. energy: -0.021 local terms energy: -70.722892 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -14.091 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: 127 Temperature: 1.150000 Total energy: -168.709003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.709003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.709003 (E_RNA) where: Base-Base interactions energy: -104.556 where: short stacking energy: -44.545 Base-Backbone interact. energy: -1.191 local terms energy: -62.962269 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -6.869 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -9.368 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: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -162.782718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.782718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.782718 (E_RNA) where: Base-Base interactions energy: -103.587 where: short stacking energy: -39.536 Base-Backbone interact. energy: 0.133 local terms energy: -59.328246 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -13.173 flat angles P-C4'-P energy: -5.410 tors. eta vs tors. theta energy: -7.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -107.837999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.837999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.837999 (E_RNA) where: Base-Base interactions energy: -42.038 where: short stacking energy: -27.156 Base-Backbone interact. energy: -0.380 local terms energy: -65.420103 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -5.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -83.806455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.806455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.806455 (E_RNA) where: Base-Base interactions energy: -31.539 where: short stacking energy: -27.224 Base-Backbone interact. energy: -0.172 local terms energy: -52.095266 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -12.070 flat angles P-C4'-P energy: -5.072 tors. eta vs tors. theta energy: -2.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -85.819331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.819331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.819331 (E_RNA) where: Base-Base interactions energy: -32.842 where: short stacking energy: -27.404 Base-Backbone interact. energy: -0.706 local terms energy: -52.270821 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -8.749 flat angles C4'-P-C4' energy: -13.515 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -3.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -281.103348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.103348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.103348 (E_RNA) where: Base-Base interactions energy: -193.097 where: short stacking energy: -70.467 Base-Backbone interact. energy: -0.008 local terms energy: -87.998467 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -18.860 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: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -273.744280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.744280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.744280 (E_RNA) where: Base-Base interactions energy: -188.624 where: short stacking energy: -65.820 Base-Backbone interact. energy: -0.892 local terms energy: -84.228011 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -23.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -236.409161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.409161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.409161 (E_RNA) where: Base-Base interactions energy: -155.649 where: short stacking energy: -62.271 Base-Backbone interact. energy: -0.428 local terms energy: -80.332039 where: bonds (distance) C4'-P energy: -11.608 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -17.421 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: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -218.390175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.390175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.390175 (E_RNA) where: Base-Base interactions energy: -141.341 where: short stacking energy: -52.027 Base-Backbone interact. energy: -0.125 local terms energy: -76.923736 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -18.894 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: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -209.592881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.592881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.592881 (E_RNA) where: Base-Base interactions energy: -132.222 where: short stacking energy: -45.540 Base-Backbone interact. energy: -0.415 local terms energy: -76.955913 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -18.326 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: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -190.272102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.272102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.272102 (E_RNA) where: Base-Base interactions energy: -119.742 where: short stacking energy: -58.659 Base-Backbone interact. energy: -0.203 local terms energy: -70.327704 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -10.033 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: -16.352 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: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -108.903227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.903227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.903227 (E_RNA) where: Base-Base interactions energy: -52.483 where: short stacking energy: -28.385 Base-Backbone interact. energy: -0.230 local terms energy: -56.190263 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -13.827 flat angles C4'-P-C4' energy: -12.173 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: -6.503 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: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -133.473130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.473130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.473130 (E_RNA) where: Base-Base interactions energy: -68.784 where: short stacking energy: -39.618 Base-Backbone interact. energy: 1.562 local terms energy: -66.251277 where: bonds (distance) C4'-P energy: -11.895 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -6.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -106.907573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.907573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.907573 (E_RNA) where: Base-Base interactions energy: -53.860 where: short stacking energy: -25.849 Base-Backbone interact. energy: -0.098 local terms energy: -52.948836 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -10.569 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -3.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -85.041252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.041252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.041252 (E_RNA) where: Base-Base interactions energy: -31.224 where: short stacking energy: -10.263 Base-Backbone interact. energy: -0.393 local terms energy: -53.424728 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: 5.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -274.743345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.743345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.743345 (E_RNA) where: Base-Base interactions energy: -186.060 where: short stacking energy: -71.751 Base-Backbone interact. energy: 0.740 local terms energy: -89.423075 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -14.359 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -21.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -280.279113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.279113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.279113 (E_RNA) where: Base-Base interactions energy: -201.323 where: short stacking energy: -62.385 Base-Backbone interact. energy: -1.045 local terms energy: -77.911571 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -16.206 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: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -225.529044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.529044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.529044 (E_RNA) where: Base-Base interactions energy: -141.926 where: short stacking energy: -55.657 Base-Backbone interact. energy: -0.400 local terms energy: -83.202835 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -6.372 tors. eta vs tors. theta energy: -19.055 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: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -249.800885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.800885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.800885 (E_RNA) where: Base-Base interactions energy: -179.262 where: short stacking energy: -67.172 Base-Backbone interact. energy: 0.207 local terms energy: -70.745413 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -10.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -228.958147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.958147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.958147 (E_RNA) where: Base-Base interactions energy: -149.921 where: short stacking energy: -63.147 Base-Backbone interact. energy: -0.120 local terms energy: -78.917535 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -15.457 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: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -203.861644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.861644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.861644 (E_RNA) where: Base-Base interactions energy: -133.691 where: short stacking energy: -51.833 Base-Backbone interact. energy: -0.030 local terms energy: -70.140511 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -14.591 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -13.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -110.212653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.212653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.212653 (E_RNA) where: Base-Base interactions energy: -48.242 where: short stacking energy: -31.266 Base-Backbone interact. energy: -0.194 local terms energy: -61.776826 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -8.266 tors. eta vs tors. theta energy: -5.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -98.400940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.400940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.400940 (E_RNA) where: Base-Base interactions energy: -35.670 where: short stacking energy: -34.275 Base-Backbone interact. energy: -0.208 local terms energy: -62.522592 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -13.958 flat angles P-C4'-P energy: -12.938 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: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -84.936462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.936462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.936462 (E_RNA) where: Base-Base interactions energy: -33.688 where: short stacking energy: -19.969 Base-Backbone interact. energy: -0.339 local terms energy: -50.909853 where: bonds (distance) C4'-P energy: -11.502 bonds (distance) P-C4' energy: -14.253 flat angles C4'-P-C4' energy: -12.733 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -3.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -82.273181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.273181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.273181 (E_RNA) where: Base-Base interactions energy: -23.416 where: short stacking energy: -18.800 Base-Backbone interact. energy: 0.714 local terms energy: -59.571161 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -13.484 flat angles P-C4'-P energy: -7.486 tors. eta vs tors. theta energy: -4.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -274.052647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.052647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.052647 (E_RNA) where: Base-Base interactions energy: -193.352 where: short stacking energy: -73.535 Base-Backbone interact. energy: 0.018 local terms energy: -80.718847 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -20.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -270.199760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.199760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.199760 (E_RNA) where: Base-Base interactions energy: -192.772 where: short stacking energy: -57.233 Base-Backbone interact. energy: -1.618 local terms energy: -75.809142 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -14.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -251.423850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.423850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.423850 (E_RNA) where: Base-Base interactions energy: -179.801 where: short stacking energy: -68.045 Base-Backbone interact. energy: 0.205 local terms energy: -71.827950 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -11.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -251.447887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.447887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.447887 (E_RNA) where: Base-Base interactions energy: -177.038 where: short stacking energy: -54.051 Base-Backbone interact. energy: -1.180 local terms energy: -73.230197 where: bonds (distance) C4'-P energy: -11.800 bonds (distance) P-C4' energy: -14.869 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -15.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -225.136735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.136735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.136735 (E_RNA) where: Base-Base interactions energy: -154.106 where: short stacking energy: -64.606 Base-Backbone interact. energy: -0.765 local terms energy: -70.266372 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -14.307 flat angles C4'-P-C4' energy: -10.611 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -14.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -195.156422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.156422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.156422 (E_RNA) where: Base-Base interactions energy: -109.016 where: short stacking energy: -50.441 Base-Backbone interact. energy: -0.631 local terms energy: -85.509226 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -15.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -107.930417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.930417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.930417 (E_RNA) where: Base-Base interactions energy: -51.758 where: short stacking energy: -18.479 Base-Backbone interact. energy: -1.306 local terms energy: -54.866220 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -15.046 flat angles C4'-P-C4' energy: -13.895 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -2.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -103.179812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.179812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.179812 (E_RNA) where: Base-Base interactions energy: -42.733 where: short stacking energy: -29.330 Base-Backbone interact. energy: -0.199 local terms energy: -60.248362 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -14.845 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -5.062 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: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -107.718049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.718049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.718049 (E_RNA) where: Base-Base interactions energy: -55.546 where: short stacking energy: -26.768 Base-Backbone interact. energy: -0.353 local terms energy: -51.819061 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -10.977 flat angles P-C4'-P energy: -6.958 tors. eta vs tors. theta energy: 0.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -86.061261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.061261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.061261 (E_RNA) where: Base-Base interactions energy: -31.994 where: short stacking energy: -19.091 Base-Backbone interact. energy: 0.619 local terms energy: -54.686914 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: 1.699 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: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -277.485665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.485665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.485665 (E_RNA) where: Base-Base interactions energy: -202.337 where: short stacking energy: -69.042 Base-Backbone interact. energy: 0.392 local terms energy: -75.541041 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -13.576 flat angles C4'-P-C4' energy: -11.943 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -19.512 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: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -273.380630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.380630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.380630 (E_RNA) where: Base-Base interactions energy: -189.440 where: short stacking energy: -71.936 Base-Backbone interact. energy: 0.109 local terms energy: -84.049743 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -18.617 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: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -263.140490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.140490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.140490 (E_RNA) where: Base-Base interactions energy: -182.401 where: short stacking energy: -67.857 Base-Backbone interact. energy: -0.004 local terms energy: -80.735736 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -17.954 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: 131 Temperature: 1.050000 Total energy: -212.501711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.501711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.501711 (E_RNA) where: Base-Base interactions energy: -139.900 where: short stacking energy: -58.442 Base-Backbone interact. energy: -0.125 local terms energy: -72.477121 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -13.751 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -16.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -238.707243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.707243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.707243 (E_RNA) where: Base-Base interactions energy: -158.518 where: short stacking energy: -60.688 Base-Backbone interact. energy: -0.179 local terms energy: -80.010300 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -17.578 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: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -196.875862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.875862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.875862 (E_RNA) where: Base-Base interactions energy: -125.536 where: short stacking energy: -54.531 Base-Backbone interact. energy: -0.935 local terms energy: -70.404957 where: bonds (distance) C4'-P energy: -11.209 bonds (distance) P-C4' energy: -15.742 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -16.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -101.052575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.052575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.052575 (E_RNA) where: Base-Base interactions energy: -35.954 where: short stacking energy: -25.789 Base-Backbone interact. energy: -0.873 local terms energy: -64.225276 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -3.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -103.508658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.508658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.508658 (E_RNA) where: Base-Base interactions energy: -45.037 where: short stacking energy: -41.315 Base-Backbone interact. energy: -0.358 local terms energy: -58.113371 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -12.435 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -6.967 tors. eta vs tors. theta energy: -5.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -85.888642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.888642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.888642 (E_RNA) where: Base-Base interactions energy: -32.793 where: short stacking energy: -32.264 Base-Backbone interact. energy: -0.301 local terms energy: -52.794627 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -12.251 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: 4.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -91.717706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.717706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.717706 (E_RNA) where: Base-Base interactions energy: -42.477 where: short stacking energy: -24.632 Base-Backbone interact. energy: 0.339 local terms energy: -49.579104 where: bonds (distance) C4'-P energy: -6.560 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -8.286 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -7.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -274.186543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.186543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.186543 (E_RNA) where: Base-Base interactions energy: -189.354 where: short stacking energy: -73.377 Base-Backbone interact. energy: -0.430 local terms energy: -84.402811 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -15.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -276.475586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.475586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.475586 (E_RNA) where: Base-Base interactions energy: -196.023 where: short stacking energy: -64.715 Base-Backbone interact. energy: 0.236 local terms energy: -80.688778 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -13.938 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -20.996 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: 3, replica: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -263.858752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.858752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.858752 (E_RNA) where: Base-Base interactions energy: -192.488 where: short stacking energy: -61.316 Base-Backbone interact. energy: -0.075 local terms energy: -71.294889 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -14.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -235.508457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.508457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.508457 (E_RNA) where: Base-Base interactions energy: -154.868 where: short stacking energy: -65.075 Base-Backbone interact. energy: -0.314 local terms energy: -80.325870 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: -15.491 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: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -239.178550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.178550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.178550 (E_RNA) where: Base-Base interactions energy: -158.229 where: short stacking energy: -62.858 Base-Backbone interact. energy: -1.046 local terms energy: -79.903076 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -18.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -205.408517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.408517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.408517 (E_RNA) where: Base-Base interactions energy: -126.496 where: short stacking energy: -45.430 Base-Backbone interact. energy: -0.093 local terms energy: -78.818833 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -20.541 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: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -106.895904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.895904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.895904 (E_RNA) where: Base-Base interactions energy: -57.988 where: short stacking energy: -30.189 Base-Backbone interact. energy: -0.277 local terms energy: -48.630066 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -3.955 tors. eta vs tors. theta energy: -2.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -96.287986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.287986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.287986 (E_RNA) where: Base-Base interactions energy: -39.650 where: short stacking energy: -24.936 Base-Backbone interact. energy: -0.010 local terms energy: -56.628414 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -10.689 flat angles C4'-P-C4' energy: -11.819 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: -8.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -101.008484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.008484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.008484 (E_RNA) where: Base-Base interactions energy: -47.421 where: short stacking energy: -34.626 Base-Backbone interact. energy: -0.210 local terms energy: -53.377558 where: bonds (distance) C4'-P energy: -7.262 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -11.874 flat angles P-C4'-P energy: -5.985 tors. eta vs tors. theta energy: -13.550 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: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -86.292268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.292268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.292268 (E_RNA) where: Base-Base interactions energy: -33.291 where: short stacking energy: -33.204 Base-Backbone interact. energy: -0.447 local terms energy: -52.554351 where: bonds (distance) C4'-P energy: -11.613 bonds (distance) P-C4' energy: -15.324 flat angles C4'-P-C4' energy: -13.695 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -2.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -280.435351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.435351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.435351 (E_RNA) where: Base-Base interactions energy: -200.206 where: short stacking energy: -63.140 Base-Backbone interact. energy: 0.712 local terms energy: -80.941382 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -16.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -258.721317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.721317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.721317 (E_RNA) where: Base-Base interactions energy: -181.099 where: short stacking energy: -66.624 Base-Backbone interact. energy: -0.120 local terms energy: -77.502644 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -16.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -273.362298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.362298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.362298 (E_RNA) where: Base-Base interactions energy: -189.550 where: short stacking energy: -69.891 Base-Backbone interact. energy: -0.973 local terms energy: -82.839141 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -12.934 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: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -216.631427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.631427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.631427 (E_RNA) where: Base-Base interactions energy: -129.647 where: short stacking energy: -43.316 Base-Backbone interact. energy: -1.023 local terms energy: -85.961293 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -17.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -229.455166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.455166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.455166 (E_RNA) where: Base-Base interactions energy: -155.323 where: short stacking energy: -62.820 Base-Backbone interact. energy: 0.290 local terms energy: -74.422966 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -14.278 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -16.004 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: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -180.379027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.379027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.379027 (E_RNA) where: Base-Base interactions energy: -114.577 where: short stacking energy: -54.678 Base-Backbone interact. energy: -0.118 local terms energy: -65.683917 where: bonds (distance) C4'-P energy: -12.314 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -7.668 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: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -102.055288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.055288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.055288 (E_RNA) where: Base-Base interactions energy: -44.152 where: short stacking energy: -18.352 Base-Backbone interact. energy: -0.138 local terms energy: -57.764801 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: 0.149 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: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -107.002918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.002918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.002918 (E_RNA) where: Base-Base interactions energy: -52.616 where: short stacking energy: -22.660 Base-Backbone interact. energy: -0.197 local terms energy: -54.189482 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -13.277 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -0.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -95.030769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.030769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.030769 (E_RNA) where: Base-Base interactions energy: -30.828 where: short stacking energy: -30.276 Base-Backbone interact. energy: -0.202 local terms energy: -64.001583 where: bonds (distance) C4'-P energy: -11.622 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -5.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -78.964220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.964220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.964220 (E_RNA) where: Base-Base interactions energy: -24.283 where: short stacking energy: -24.283 Base-Backbone interact. energy: -0.036 local terms energy: -54.645206 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: 3.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -276.042833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.042833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.042833 (E_RNA) where: Base-Base interactions energy: -190.277 where: short stacking energy: -68.938 Base-Backbone interact. energy: -0.089 local terms energy: -85.676419 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -17.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -273.400833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.400833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.400833 (E_RNA) where: Base-Base interactions energy: -188.104 where: short stacking energy: -74.974 Base-Backbone interact. energy: 0.612 local terms energy: -85.909333 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -17.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -263.281209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.281209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.281209 (E_RNA) where: Base-Base interactions energy: -186.964 where: short stacking energy: -70.256 Base-Backbone interact. energy: 1.621 local terms energy: -77.937869 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -17.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -239.468963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.468963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.468963 (E_RNA) where: Base-Base interactions energy: -155.605 where: short stacking energy: -74.535 Base-Backbone interact. energy: -0.022 local terms energy: -83.842185 where: bonds (distance) C4'-P energy: -13.348 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -23.121 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: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -197.946313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.946313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.946313 (E_RNA) where: Base-Base interactions energy: -118.286 where: short stacking energy: -48.990 Base-Backbone interact. energy: -0.112 local terms energy: -79.548120 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -9.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -240.130066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.130066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.130066 (E_RNA) where: Base-Base interactions energy: -170.519 where: short stacking energy: -74.325 Base-Backbone interact. energy: -0.607 local terms energy: -69.003460 where: bonds (distance) C4'-P energy: -8.930 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -13.174 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -17.445 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: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -114.241971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.241971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.241971 (E_RNA) where: Base-Base interactions energy: -54.706 where: short stacking energy: -23.216 Base-Backbone interact. energy: -1.558 local terms energy: -57.978521 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -12.518 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -1.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -110.131380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.131380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.131380 (E_RNA) where: Base-Base interactions energy: -47.030 where: short stacking energy: -38.716 Base-Backbone interact. energy: -0.415 local terms energy: -62.687082 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -5.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -91.759723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.759723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.759723 (E_RNA) where: Base-Base interactions energy: -33.073 where: short stacking energy: -20.314 Base-Backbone interact. energy: -0.924 local terms energy: -57.763053 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -1.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -75.768918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.768918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.768918 (E_RNA) where: Base-Base interactions energy: -27.781 where: short stacking energy: -25.245 Base-Backbone interact. energy: 0.634 local terms energy: -48.622348 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -12.809 flat angles C4'-P-C4' energy: -12.138 flat angles P-C4'-P energy: -4.075 tors. eta vs tors. theta energy: -3.403 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: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -286.495904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.495904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.495904 (E_RNA) where: Base-Base interactions energy: -197.517 where: short stacking energy: -70.664 Base-Backbone interact. energy: -0.114 local terms energy: -88.864991 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -17.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -275.722408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.722408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.722408 (E_RNA) where: Base-Base interactions energy: -195.947 where: short stacking energy: -77.308 Base-Backbone interact. energy: 0.130 local terms energy: -79.905315 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -18.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -249.927117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.927117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.927117 (E_RNA) where: Base-Base interactions energy: -167.135 where: short stacking energy: -60.127 Base-Backbone interact. energy: -0.360 local terms energy: -82.431991 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -18.221 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: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -205.858203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.858203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.858203 (E_RNA) where: Base-Base interactions energy: -134.809 where: short stacking energy: -60.868 Base-Backbone interact. energy: -0.028 local terms energy: -71.020681 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -14.185 flat angles P-C4'-P energy: -5.795 tors. eta vs tors. theta energy: -18.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -213.660599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.660599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.660599 (E_RNA) where: Base-Base interactions energy: -136.279 where: short stacking energy: -60.191 Base-Backbone interact. energy: -1.895 local terms energy: -75.486501 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -18.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -242.108980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.108980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.108980 (E_RNA) where: Base-Base interactions energy: -164.336 where: short stacking energy: -57.614 Base-Backbone interact. energy: 0.118 local terms energy: -77.891374 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -12.993 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -18.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -98.608243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.608243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.608243 (E_RNA) where: Base-Base interactions energy: -46.272 where: short stacking energy: -27.483 Base-Backbone interact. energy: 2.564 local terms energy: -54.900474 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -13.408 flat angles P-C4'-P energy: -3.232 tors. eta vs tors. theta energy: 0.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -92.918915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.918915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.918915 (E_RNA) where: Base-Base interactions energy: -46.891 where: short stacking energy: -26.151 Base-Backbone interact. energy: -0.262 local terms energy: -45.766221 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -13.450 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -3.152 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: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -78.470213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.470213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.470213 (E_RNA) where: Base-Base interactions energy: -23.988 where: short stacking energy: -20.879 Base-Backbone interact. energy: -0.051 local terms energy: -54.431142 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -5.992 tors. eta vs tors. theta energy: -0.301 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: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -84.559967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.559967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.559967 (E_RNA) where: Base-Base interactions energy: -30.629 where: short stacking energy: -25.600 Base-Backbone interact. energy: -0.396 local terms energy: -53.535251 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -12.206 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: 0.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -283.119741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.119741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.119741 (E_RNA) where: Base-Base interactions energy: -196.198 where: short stacking energy: -69.432 Base-Backbone interact. energy: -0.868 local terms energy: -86.052761 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -16.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -273.823483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.823483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.823483 (E_RNA) where: Base-Base interactions energy: -196.342 where: short stacking energy: -55.402 Base-Backbone interact. energy: -0.093 local terms energy: -77.388025 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -7.174 tors. eta vs tors. theta energy: -17.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -255.620083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.620083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.620083 (E_RNA) where: Base-Base interactions energy: -173.129 where: short stacking energy: -68.708 Base-Backbone interact. energy: -0.003 local terms energy: -82.487993 where: bonds (distance) C4'-P energy: -10.272 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -19.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -206.627189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.627189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.627189 (E_RNA) where: Base-Base interactions energy: -131.489 where: short stacking energy: -59.000 Base-Backbone interact. energy: -0.844 local terms energy: -74.294698 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -18.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -245.005217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.005217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.005217 (E_RNA) where: Base-Base interactions energy: -167.791 where: short stacking energy: -59.674 Base-Backbone interact. energy: -0.378 local terms energy: -76.835467 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -10.451 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -18.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -190.970064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.970064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.970064 (E_RNA) where: Base-Base interactions energy: -117.836 where: short stacking energy: -48.864 Base-Backbone interact. energy: -0.647 local terms energy: -72.487719 where: bonds (distance) C4'-P energy: -11.472 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -13.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -92.761434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.761434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.761434 (E_RNA) where: Base-Base interactions energy: -27.644 where: short stacking energy: -27.040 Base-Backbone interact. energy: 0.458 local terms energy: -65.575603 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -10.554 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -5.550 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: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -130.715302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.715302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.715302 (E_RNA) where: Base-Base interactions energy: -70.028 where: short stacking energy: -26.375 Base-Backbone interact. energy: -0.403 local terms energy: -60.284295 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -1.373 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: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -108.826504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.826504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.826504 (E_RNA) where: Base-Base interactions energy: -42.232 where: short stacking energy: -18.667 Base-Backbone interact. energy: 0.086 local terms energy: -66.680398 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -2.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -82.875656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.875656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.875656 (E_RNA) where: Base-Base interactions energy: -26.479 where: short stacking energy: -22.854 Base-Backbone interact. energy: -0.191 local terms energy: -56.205661 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -7.502 tors. eta vs tors. theta energy: -2.367 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: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -276.997383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.997383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.997383 (E_RNA) where: Base-Base interactions energy: -189.829 where: short stacking energy: -70.364 Base-Backbone interact. energy: -0.009 local terms energy: -87.159596 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -17.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -273.532625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.532625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.532625 (E_RNA) where: Base-Base interactions energy: -196.425 where: short stacking energy: -64.438 Base-Backbone interact. energy: 2.364 local terms energy: -79.472132 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -8.567 tors. eta vs tors. theta energy: -14.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -263.070168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.070168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.070168 (E_RNA) where: Base-Base interactions energy: -178.108 where: short stacking energy: -66.486 Base-Backbone interact. energy: -0.167 local terms energy: -84.795323 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -10.392 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: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -251.675367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.675367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.675367 (E_RNA) where: Base-Base interactions energy: -180.887 where: short stacking energy: -71.582 Base-Backbone interact. energy: -0.327 local terms energy: -70.461918 where: bonds (distance) C4'-P energy: -8.381 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -15.107 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: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -198.378930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.378930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.378930 (E_RNA) where: Base-Base interactions energy: -129.442 where: short stacking energy: -54.728 Base-Backbone interact. energy: -0.987 local terms energy: -67.949957 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -7.881 tors. eta vs tors. theta energy: -11.039 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: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -195.886307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.886307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.886307 (E_RNA) where: Base-Base interactions energy: -117.733 where: short stacking energy: -56.407 Base-Backbone interact. energy: 0.899 local terms energy: -79.052638 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -15.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -107.141990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.141990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.141990 (E_RNA) where: Base-Base interactions energy: -36.528 where: short stacking energy: -36.528 Base-Backbone interact. energy: -0.561 local terms energy: -70.053117 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -15.540 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -8.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -98.484116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.484116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.484116 (E_RNA) where: Base-Base interactions energy: -45.770 where: short stacking energy: -26.124 Base-Backbone interact. energy: -0.156 local terms energy: -52.558298 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -13.189 flat angles C4'-P-C4' energy: -11.390 flat angles P-C4'-P energy: -6.109 tors. eta vs tors. theta energy: -3.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -99.177172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.177172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.177172 (E_RNA) where: Base-Base interactions energy: -41.112 where: short stacking energy: -21.052 Base-Backbone interact. energy: -0.432 local terms energy: -57.632834 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: 3.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -89.717788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.717788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.717788 (E_RNA) where: Base-Base interactions energy: -35.292 where: short stacking energy: -20.339 Base-Backbone interact. energy: -1.074 local terms energy: -53.351171 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -14.212 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: 1.135 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: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -272.475959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.475959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.475959 (E_RNA) where: Base-Base interactions energy: -189.740 where: short stacking energy: -69.750 Base-Backbone interact. energy: -0.120 local terms energy: -82.615953 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -18.278 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: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -274.141670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.141670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.141670 (E_RNA) where: Base-Base interactions energy: -193.209 where: short stacking energy: -82.752 Base-Backbone interact. energy: -0.050 local terms energy: -80.882696 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -18.858 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: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -255.999312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.999312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.999312 (E_RNA) where: Base-Base interactions energy: -176.880 where: short stacking energy: -57.977 Base-Backbone interact. energy: 1.275 local terms energy: -80.393859 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -14.091 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -18.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -254.127977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.127977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.127977 (E_RNA) where: Base-Base interactions energy: -175.741 where: short stacking energy: -65.051 Base-Backbone interact. energy: -0.167 local terms energy: -78.219416 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -17.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -185.989548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.989548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.989548 (E_RNA) where: Base-Base interactions energy: -109.299 where: short stacking energy: -44.337 Base-Backbone interact. energy: -0.239 local terms energy: -76.452381 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -10.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -205.040131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.040131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.040131 (E_RNA) where: Base-Base interactions energy: -129.035 where: short stacking energy: -55.019 Base-Backbone interact. energy: -0.378 local terms energy: -75.627381 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -12.981 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -17.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -105.926484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.926484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.926484 (E_RNA) where: Base-Base interactions energy: -42.052 where: short stacking energy: -23.324 Base-Backbone interact. energy: -0.434 local terms energy: -63.440105 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -2.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -96.581009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.581009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.581009 (E_RNA) where: Base-Base interactions energy: -38.175 where: short stacking energy: -37.821 Base-Backbone interact. energy: -0.176 local terms energy: -58.229467 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -13.116 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -7.843 tors. eta vs tors. theta energy: -2.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -115.803148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.803148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.803148 (E_RNA) where: Base-Base interactions energy: -56.496 where: short stacking energy: -30.746 Base-Backbone interact. energy: -0.427 local terms energy: -58.880859 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -7.323 tors. eta vs tors. theta energy: -4.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -84.274845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.274845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.274845 (E_RNA) where: Base-Base interactions energy: -35.048 where: short stacking energy: -20.415 Base-Backbone interact. energy: -0.166 local terms energy: -49.060475 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -13.858 flat angles C4'-P-C4' energy: -13.451 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: 4.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -272.442232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.442232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.442232 (E_RNA) where: Base-Base interactions energy: -191.838 where: short stacking energy: -62.794 Base-Backbone interact. energy: -0.173 local terms energy: -80.431251 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -18.053 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: 139 Temperature: 0.950000 Total energy: -277.192733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.192733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.192733 (E_RNA) where: Base-Base interactions energy: -193.515 where: short stacking energy: -75.983 Base-Backbone interact. energy: -0.035 local terms energy: -83.642931 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -14.654 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -20.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -274.796973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.796973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.796973 (E_RNA) where: Base-Base interactions energy: -191.343 where: short stacking energy: -68.283 Base-Backbone interact. energy: -0.850 local terms energy: -82.604632 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -18.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -255.607100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.607100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.607100 (E_RNA) where: Base-Base interactions energy: -175.420 where: short stacking energy: -61.137 Base-Backbone interact. energy: 0.060 local terms energy: -80.247238 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -18.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -196.416614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.416614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.416614 (E_RNA) where: Base-Base interactions energy: -134.063 where: short stacking energy: -56.659 Base-Backbone interact. energy: -0.010 local terms energy: -62.343720 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -9.706 flat angles C4'-P-C4' energy: -13.428 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -14.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -225.085658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.085658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.085658 (E_RNA) where: Base-Base interactions energy: -151.621 where: short stacking energy: -55.758 Base-Backbone interact. energy: 0.716 local terms energy: -74.181026 where: bonds (distance) C4'-P energy: -12.146 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -16.079 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: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -99.620206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.620206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.620206 (E_RNA) where: Base-Base interactions energy: -33.018 where: short stacking energy: -31.812 Base-Backbone interact. energy: -0.069 local terms energy: -66.533359 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -3.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -95.832086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.832086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.832086 (E_RNA) where: Base-Base interactions energy: -31.561 where: short stacking energy: -25.407 Base-Backbone interact. energy: -0.125 local terms energy: -64.146077 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -13.758 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -4.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -79.646072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.646072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.646072 (E_RNA) where: Base-Base interactions energy: -32.064 where: short stacking energy: -19.816 Base-Backbone interact. energy: 0.723 local terms energy: -48.305310 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -3.364 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -0.227 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: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -85.255374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.255374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.255374 (E_RNA) where: Base-Base interactions energy: -31.730 where: short stacking energy: -31.730 Base-Backbone interact. energy: -0.003 local terms energy: -53.522984 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -5.508 tors. eta vs tors. theta energy: -3.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -279.139328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.139328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.139328 (E_RNA) where: Base-Base interactions energy: -197.502 where: short stacking energy: -74.156 Base-Backbone interact. energy: 0.922 local terms energy: -82.558733 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -18.156 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: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -272.637735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.637735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.637735 (E_RNA) where: Base-Base interactions energy: -195.582 where: short stacking energy: -71.248 Base-Backbone interact. energy: 0.324 local terms energy: -77.379221 where: bonds (distance) C4'-P energy: -11.400 bonds (distance) P-C4' energy: -11.791 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -19.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -263.752113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.752113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.752113 (E_RNA) where: Base-Base interactions energy: -184.461 where: short stacking energy: -57.932 Base-Backbone interact. energy: 1.620 local terms energy: -80.911389 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -14.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -253.398157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.398157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.398157 (E_RNA) where: Base-Base interactions energy: -172.251 where: short stacking energy: -46.749 Base-Backbone interact. energy: 0.102 local terms energy: -81.249065 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -9.722 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -15.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -222.276644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.276644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.276644 (E_RNA) where: Base-Base interactions energy: -146.054 where: short stacking energy: -50.073 Base-Backbone interact. energy: -1.599 local terms energy: -74.623707 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -14.086 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -15.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -151.783262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.783262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.783262 (E_RNA) where: Base-Base interactions energy: -93.459 where: short stacking energy: -38.337 Base-Backbone interact. energy: -0.294 local terms energy: -58.030050 where: bonds (distance) C4'-P energy: -13.219 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -11.452 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -8.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -101.855612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.855612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.855612 (E_RNA) where: Base-Base interactions energy: -48.262 where: short stacking energy: -20.907 Base-Backbone interact. energy: -0.202 local terms energy: -53.391782 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -9.753 flat angles P-C4'-P energy: -7.324 tors. eta vs tors. theta energy: -0.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -89.812347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.812347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.812347 (E_RNA) where: Base-Base interactions energy: -33.265 where: short stacking energy: -25.523 Base-Backbone interact. energy: -1.697 local terms energy: -54.850554 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -14.668 flat angles C4'-P-C4' energy: -9.857 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: 0.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -87.502372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.502372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.502372 (E_RNA) where: Base-Base interactions energy: -24.789 where: short stacking energy: -24.789 Base-Backbone interact. energy: -0.002 local terms energy: -62.711147 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -15.021 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -7.165 tors. eta vs tors. theta energy: -4.819 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: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -79.611147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.611147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.611147 (E_RNA) where: Base-Base interactions energy: -23.344 where: short stacking energy: -20.420 Base-Backbone interact. energy: -0.019 local terms energy: -56.248773 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -12.110 flat angles P-C4'-P energy: -9.088 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: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -277.101090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.101090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.101090 (E_RNA) where: Base-Base interactions energy: -197.800 where: short stacking energy: -77.156 Base-Backbone interact. energy: -0.224 local terms energy: -79.077363 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -17.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -272.089028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.089028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.089028 (E_RNA) where: Base-Base interactions energy: -187.083 where: short stacking energy: -68.285 Base-Backbone interact. energy: -0.322 local terms energy: -84.683925 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -15.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -272.007619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.007619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.007619 (E_RNA) where: Base-Base interactions energy: -185.023 where: short stacking energy: -66.775 Base-Backbone interact. energy: 0.542 local terms energy: -87.527099 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -18.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -251.194119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.194119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.194119 (E_RNA) where: Base-Base interactions energy: -169.330 where: short stacking energy: -64.453 Base-Backbone interact. energy: -0.129 local terms energy: -81.735881 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -15.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -229.803273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.803273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.803273 (E_RNA) where: Base-Base interactions energy: -145.187 where: short stacking energy: -65.962 Base-Backbone interact. energy: -0.080 local terms energy: -84.535432 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -21.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -135.896788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.896788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.896788 (E_RNA) where: Base-Base interactions energy: -74.791 where: short stacking energy: -28.172 Base-Backbone interact. energy: -0.132 local terms energy: -60.972984 where: bonds (distance) C4'-P energy: -11.685 bonds (distance) P-C4' energy: -13.536 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -7.940 tors. eta vs tors. theta energy: -8.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -110.692108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.692108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.692108 (E_RNA) where: Base-Base interactions energy: -55.850 where: short stacking energy: -31.586 Base-Backbone interact. energy: -0.253 local terms energy: -54.588316 where: bonds (distance) C4'-P energy: -10.496 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -9.796 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -5.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -86.808059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.808059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.808059 (E_RNA) where: Base-Base interactions energy: -31.722 where: short stacking energy: -29.482 Base-Backbone interact. energy: -0.205 local terms energy: -54.881377 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -13.165 flat angles C4'-P-C4' energy: -13.864 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: 0.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -83.805669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.805669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.805669 (E_RNA) where: Base-Base interactions energy: -26.332 where: short stacking energy: -20.901 Base-Backbone interact. energy: -0.793 local terms energy: -56.680228 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -12.224 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: 3.400 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: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -84.756650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.756650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.756650 (E_RNA) where: Base-Base interactions energy: -25.070 where: short stacking energy: -22.271 Base-Backbone interact. energy: -0.195 local terms energy: -59.491413 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -8.542 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -5.013 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: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -277.820413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.820413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.820413 (E_RNA) where: Base-Base interactions energy: -193.568 where: short stacking energy: -79.027 Base-Backbone interact. energy: 0.190 local terms energy: -84.442137 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -17.917 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: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -268.505318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.505318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.505318 (E_RNA) where: Base-Base interactions energy: -189.125 where: short stacking energy: -72.119 Base-Backbone interact. energy: -0.125 local terms energy: -79.255175 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -16.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -254.878252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.878252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.878252 (E_RNA) where: Base-Base interactions energy: -174.920 where: short stacking energy: -62.563 Base-Backbone interact. energy: 1.662 local terms energy: -81.620220 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -19.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -252.449808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.449808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.449808 (E_RNA) where: Base-Base interactions energy: -175.086 where: short stacking energy: -66.138 Base-Backbone interact. energy: -0.029 local terms energy: -77.334658 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -13.991 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -17.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -217.252243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.252243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.252243 (E_RNA) where: Base-Base interactions energy: -146.706 where: short stacking energy: -47.297 Base-Backbone interact. energy: -0.389 local terms energy: -70.156983 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -11.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -168.441845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.441845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.441845 (E_RNA) where: Base-Base interactions energy: -97.637 where: short stacking energy: -46.450 Base-Backbone interact. energy: -0.078 local terms energy: -70.726706 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -9.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -109.122593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.122593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.122593 (E_RNA) where: Base-Base interactions energy: -49.310 where: short stacking energy: -34.306 Base-Backbone interact. energy: -0.225 local terms energy: -59.587089 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -5.982 tors. eta vs tors. theta energy: -3.841 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: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -88.741481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.741481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.741481 (E_RNA) where: Base-Base interactions energy: -32.687 where: short stacking energy: -30.999 Base-Backbone interact. energy: -0.305 local terms energy: -55.750096 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -6.069 tors. eta vs tors. theta energy: -1.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -97.606661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.606661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.606661 (E_RNA) where: Base-Base interactions energy: -39.881 where: short stacking energy: -31.744 Base-Backbone interact. energy: -0.174 local terms energy: -57.552240 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -13.474 flat angles P-C4'-P energy: -5.875 tors. eta vs tors. theta energy: -4.457 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: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -83.402710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.402710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.402710 (E_RNA) where: Base-Base interactions energy: -29.764 where: short stacking energy: -22.223 Base-Backbone interact. energy: -0.465 local terms energy: -53.174241 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -11.170 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -1.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -278.709764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.709764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.709764 (E_RNA) where: Base-Base interactions energy: -190.310 where: short stacking energy: -74.970 Base-Backbone interact. energy: 0.206 local terms energy: -88.605589 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -18.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -255.340915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.340915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.340915 (E_RNA) where: Base-Base interactions energy: -168.196 where: short stacking energy: -63.831 Base-Backbone interact. energy: -0.004 local terms energy: -87.140181 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -17.876 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: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -274.159152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.159152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.159152 (E_RNA) where: Base-Base interactions energy: -193.433 where: short stacking energy: -78.873 Base-Backbone interact. energy: -0.607 local terms energy: -80.119648 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -5.599 tors. eta vs tors. theta energy: -20.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -270.684869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.684869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.684869 (E_RNA) where: Base-Base interactions energy: -187.215 where: short stacking energy: -70.692 Base-Backbone interact. energy: 0.160 local terms energy: -83.630386 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -18.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -216.572635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.572635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.572635 (E_RNA) where: Base-Base interactions energy: -147.120 where: short stacking energy: -57.677 Base-Backbone interact. energy: -0.258 local terms energy: -69.194804 where: bonds (distance) C4'-P energy: -11.453 bonds (distance) P-C4' energy: -12.776 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -10.322 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: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -183.617935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.617935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.617935 (E_RNA) where: Base-Base interactions energy: -102.311 where: short stacking energy: -48.966 Base-Backbone interact. energy: -1.816 local terms energy: -79.490719 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -16.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -121.147457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.147457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.147457 (E_RNA) where: Base-Base interactions energy: -54.369 where: short stacking energy: -32.172 Base-Backbone interact. energy: -0.099 local terms energy: -66.680259 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -7.206 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: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -90.188046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.188046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.188046 (E_RNA) where: Base-Base interactions energy: -40.593 where: short stacking energy: -21.653 Base-Backbone interact. energy: -0.257 local terms energy: -49.338798 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -5.878 tors. eta vs tors. theta energy: 0.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -103.646657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.646657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.646657 (E_RNA) where: Base-Base interactions energy: -41.561 where: short stacking energy: -33.904 Base-Backbone interact. energy: -0.225 local terms energy: -61.860962 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -4.770 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: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -84.014936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.014936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.014936 (E_RNA) where: Base-Base interactions energy: -35.476 where: short stacking energy: -22.124 Base-Backbone interact. energy: -0.392 local terms energy: -48.147131 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -13.495 flat angles P-C4'-P energy: -1.635 tors. eta vs tors. theta energy: 2.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -275.543596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.543596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.543596 (E_RNA) where: Base-Base interactions energy: -185.394 where: short stacking energy: -67.191 Base-Backbone interact. energy: -0.755 local terms energy: -89.394749 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -19.000 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: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -262.610173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.610173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.610173 (E_RNA) where: Base-Base interactions energy: -174.988 where: short stacking energy: -69.235 Base-Backbone interact. energy: 0.387 local terms energy: -88.009709 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -20.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -269.192039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.192039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.192039 (E_RNA) where: Base-Base interactions energy: -189.603 where: short stacking energy: -71.190 Base-Backbone interact. energy: -0.032 local terms energy: -79.557540 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -10.881 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -17.287 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: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -266.752595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.752595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.752595 (E_RNA) where: Base-Base interactions energy: -187.137 where: short stacking energy: -66.651 Base-Backbone interact. energy: -0.377 local terms energy: -79.237856 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -19.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -196.116210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.116210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.116210 (E_RNA) where: Base-Base interactions energy: -126.174 where: short stacking energy: -61.940 Base-Backbone interact. energy: -0.088 local terms energy: -69.854706 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -6.537 tors. eta vs tors. theta energy: -17.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -212.916517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.916517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.916517 (E_RNA) where: Base-Base interactions energy: -133.374 where: short stacking energy: -58.928 Base-Backbone interact. energy: -0.879 local terms energy: -78.662775 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -6.387 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -19.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -107.884825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.884825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.884825 (E_RNA) where: Base-Base interactions energy: -45.792 where: short stacking energy: -37.790 Base-Backbone interact. energy: -0.179 local terms energy: -61.914044 where: bonds (distance) C4'-P energy: -10.620 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -4.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -86.134910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.134910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.134910 (E_RNA) where: Base-Base interactions energy: -35.262 where: short stacking energy: -22.196 Base-Backbone interact. energy: -0.255 local terms energy: -50.618120 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -13.104 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: 3.195 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: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -79.387652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.387652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.387652 (E_RNA) where: Base-Base interactions energy: -26.552 where: short stacking energy: -22.264 Base-Backbone interact. energy: -0.234 local terms energy: -52.601588 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: 2.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -82.877224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.877224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.877224 (E_RNA) where: Base-Base interactions energy: -29.162 where: short stacking energy: -18.962 Base-Backbone interact. energy: -0.202 local terms energy: -53.512825 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -10.387 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: 5.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -280.893836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.893836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.893836 (E_RNA) where: Base-Base interactions energy: -192.088 where: short stacking energy: -69.631 Base-Backbone interact. energy: -0.816 local terms energy: -87.989524 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -17.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -274.975874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.975874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.975874 (E_RNA) where: Base-Base interactions energy: -188.334 where: short stacking energy: -70.116 Base-Backbone interact. energy: -0.765 local terms energy: -85.876798 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -19.012 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: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -264.343550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.343550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.343550 (E_RNA) where: Base-Base interactions energy: -191.151 where: short stacking energy: -69.699 Base-Backbone interact. energy: 0.447 local terms energy: -73.640113 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -11.117 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -16.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -263.585908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.585908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.585908 (E_RNA) where: Base-Base interactions energy: -185.254 where: short stacking energy: -68.769 Base-Backbone interact. energy: -1.189 local terms energy: -77.142118 where: bonds (distance) C4'-P energy: -12.278 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -16.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -205.192741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.192741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.192741 (E_RNA) where: Base-Base interactions energy: -128.034 where: short stacking energy: -66.801 Base-Backbone interact. energy: -0.259 local terms energy: -76.898918 where: bonds (distance) C4'-P energy: -12.777 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -8.000 tors. eta vs tors. theta energy: -19.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -197.631292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.631292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.631292 (E_RNA) where: Base-Base interactions energy: -118.672 where: short stacking energy: -49.069 Base-Backbone interact. energy: 0.192 local terms energy: -79.151016 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: -14.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -99.136881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.136881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.136881 (E_RNA) where: Base-Base interactions energy: -38.859 where: short stacking energy: -35.200 Base-Backbone interact. energy: -0.105 local terms energy: -60.173652 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -12.900 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -2.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -94.839659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.839659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.839659 (E_RNA) where: Base-Base interactions energy: -42.338 where: short stacking energy: -21.774 Base-Backbone interact. energy: -0.248 local terms energy: -52.254147 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -12.008 flat angles P-C4'-P energy: -6.251 tors. eta vs tors. theta energy: -2.504 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: -95.809416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.809416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.809416 (E_RNA) where: Base-Base interactions energy: -33.139 where: short stacking energy: -26.833 Base-Backbone interact. energy: 1.937 local terms energy: -64.607604 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -11.595 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -7.912 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: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -81.359037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.359037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.359037 (E_RNA) where: Base-Base interactions energy: -25.911 where: short stacking energy: -25.911 Base-Backbone interact. energy: -0.160 local terms energy: -55.288255 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -7.739 tors. eta vs tors. theta energy: 2.805 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: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -278.792014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.792014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.792014 (E_RNA) where: Base-Base interactions energy: -196.984 where: short stacking energy: -71.721 Base-Backbone interact. energy: 2.430 local terms energy: -84.238715 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -20.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -280.356053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.356053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.356053 (E_RNA) where: Base-Base interactions energy: -195.012 where: short stacking energy: -78.009 Base-Backbone interact. energy: -0.128 local terms energy: -85.216163 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -19.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -260.064025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.064025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.064025 (E_RNA) where: Base-Base interactions energy: -179.065 where: short stacking energy: -69.190 Base-Backbone interact. energy: -0.139 local terms energy: -80.860151 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -7.712 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: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -267.314344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.314344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.314344 (E_RNA) where: Base-Base interactions energy: -190.833 where: short stacking energy: -79.048 Base-Backbone interact. energy: 0.525 local terms energy: -77.006542 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -18.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -240.349413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.349413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.349413 (E_RNA) where: Base-Base interactions energy: -161.448 where: short stacking energy: -61.899 Base-Backbone interact. energy: 0.082 local terms energy: -78.983249 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -12.297 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: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -193.601580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.601580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.601580 (E_RNA) where: Base-Base interactions energy: -113.276 where: short stacking energy: -51.636 Base-Backbone interact. energy: -0.914 local terms energy: -79.411504 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -5.910 tors. eta vs tors. theta energy: -18.024 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: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -87.314706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.314706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.314706 (E_RNA) where: Base-Base interactions energy: -26.408 where: short stacking energy: -26.093 Base-Backbone interact. energy: 0.651 local terms energy: -61.558186 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -7.258 tors. eta vs tors. theta energy: -3.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -86.890602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.890602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.890602 (E_RNA) where: Base-Base interactions energy: -29.763 where: short stacking energy: -22.194 Base-Backbone interact. energy: -0.224 local terms energy: -56.902879 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -13.035 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -1.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -95.229553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.229553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.229553 (E_RNA) where: Base-Base interactions energy: -40.173 where: short stacking energy: -15.355 Base-Backbone interact. energy: -0.179 local terms energy: -54.878127 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -11.799 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: 1.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -84.592582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.592582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.592582 (E_RNA) where: Base-Base interactions energy: -37.955 where: short stacking energy: -24.600 Base-Backbone interact. energy: 1.465 local terms energy: -48.103176 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -5.128 tors. eta vs tors. theta energy: 2.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -285.335929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.335929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.335929 (E_RNA) where: Base-Base interactions energy: -203.842 where: short stacking energy: -74.384 Base-Backbone interact. energy: -0.750 local terms energy: -80.743888 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -18.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -275.264789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.264789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.264789 (E_RNA) where: Base-Base interactions energy: -190.963 where: short stacking energy: -69.383 Base-Backbone interact. energy: -0.103 local terms energy: -84.198313 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -16.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -258.039252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.039252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.039252 (E_RNA) where: Base-Base interactions energy: -186.631 where: short stacking energy: -68.745 Base-Backbone interact. energy: 0.220 local terms energy: -71.628816 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -13.287 flat angles C4'-P-C4' energy: -10.457 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -17.501 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: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -255.619269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.619269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.619269 (E_RNA) where: Base-Base interactions energy: -174.683 where: short stacking energy: -56.827 Base-Backbone interact. energy: -0.286 local terms energy: -80.650475 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -16.931 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: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -243.885836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.885836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.885836 (E_RNA) where: Base-Base interactions energy: -175.588 where: short stacking energy: -62.646 Base-Backbone interact. energy: 2.033 local terms energy: -70.330300 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -14.327 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: 6, replica: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -183.244916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.244916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.244916 (E_RNA) where: Base-Base interactions energy: -111.248 where: short stacking energy: -52.625 Base-Backbone interact. energy: -1.364 local terms energy: -70.633298 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -9.620 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -15.018 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: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -107.841662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.841662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.841662 (E_RNA) where: Base-Base interactions energy: -40.875 where: short stacking energy: -34.626 Base-Backbone interact. energy: 1.121 local terms energy: -68.088363 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -12.286 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -9.232 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: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -92.950965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.950965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.950965 (E_RNA) where: Base-Base interactions energy: -34.656 where: short stacking energy: -34.656 Base-Backbone interact. energy: -0.217 local terms energy: -58.077860 where: bonds (distance) C4'-P energy: -9.876 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -5.721 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: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -85.706191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.706191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.706191 (E_RNA) where: Base-Base interactions energy: -30.486 where: short stacking energy: -30.182 Base-Backbone interact. energy: -0.519 local terms energy: -54.700967 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -13.179 flat angles C4'-P-C4' energy: -12.528 flat angles P-C4'-P energy: -8.303 tors. eta vs tors. theta energy: -1.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -98.441305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.441305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.441305 (E_RNA) where: Base-Base interactions energy: -39.621 where: short stacking energy: -27.372 Base-Backbone interact. energy: -0.028 local terms energy: -58.792380 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -11.459 flat angles P-C4'-P energy: -8.824 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: 1, replica: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -281.385249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.385249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.385249 (E_RNA) where: Base-Base interactions energy: -199.368 where: short stacking energy: -71.872 Base-Backbone interact. energy: -0.112 local terms energy: -81.905799 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -15.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -268.404095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.404095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.404095 (E_RNA) where: Base-Base interactions energy: -193.503 where: short stacking energy: -73.373 Base-Backbone interact. energy: -0.023 local terms energy: -74.877748 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -12.742 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -18.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -267.966722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.966722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.966722 (E_RNA) where: Base-Base interactions energy: -189.319 where: short stacking energy: -58.381 Base-Backbone interact. energy: -0.350 local terms energy: -78.297610 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -17.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -261.228122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.228122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.228122 (E_RNA) where: Base-Base interactions energy: -194.232 where: short stacking energy: -72.284 Base-Backbone interact. energy: 0.676 local terms energy: -67.672358 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -3.239 tors. eta vs tors. theta energy: -16.189 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: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -246.458267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.458267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.458267 (E_RNA) where: Base-Base interactions energy: -168.563 where: short stacking energy: -64.671 Base-Backbone interact. energy: -0.927 local terms energy: -76.968632 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -18.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -184.157603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.157603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.157603 (E_RNA) where: Base-Base interactions energy: -112.378 where: short stacking energy: -54.818 Base-Backbone interact. energy: 1.418 local terms energy: -73.197281 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -7.995 tors. eta vs tors. theta energy: -12.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -100.338381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.338381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.338381 (E_RNA) where: Base-Base interactions energy: -35.076 where: short stacking energy: -21.261 Base-Backbone interact. energy: -2.379 local terms energy: -62.883978 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -12.086 flat angles P-C4'-P energy: -7.715 tors. eta vs tors. theta energy: -5.596 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: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -87.344263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.344263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.344263 (E_RNA) where: Base-Base interactions energy: -30.323 where: short stacking energy: -30.323 Base-Backbone interact. energy: -0.360 local terms energy: -56.660576 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -11.957 flat angles P-C4'-P energy: -6.947 tors. eta vs tors. theta energy: -7.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -98.848798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.848798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.848798 (E_RNA) where: Base-Base interactions energy: -37.970 where: short stacking energy: -29.928 Base-Backbone interact. energy: -0.062 local terms energy: -60.816668 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -13.034 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -5.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -90.577261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.577261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.577261 (E_RNA) where: Base-Base interactions energy: -38.723 where: short stacking energy: -21.653 Base-Backbone interact. energy: 1.504 local terms energy: -53.358758 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -12.240 flat angles P-C4'-P energy: -5.401 tors. eta vs tors. theta energy: -5.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -279.610711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.610711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.610711 (E_RNA) where: Base-Base interactions energy: -193.559 where: short stacking energy: -72.424 Base-Backbone interact. energy: -0.228 local terms energy: -85.824576 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -18.344 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: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -268.392126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.392126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.392126 (E_RNA) where: Base-Base interactions energy: -184.556 where: short stacking energy: -75.992 Base-Backbone interact. energy: 0.018 local terms energy: -83.854105 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -17.089 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: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -261.490800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.490800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.490800 (E_RNA) where: Base-Base interactions energy: -188.954 where: short stacking energy: -71.047 Base-Backbone interact. energy: 0.831 local terms energy: -73.368521 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -11.305 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -17.690 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: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -245.229757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.229757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.229757 (E_RNA) where: Base-Base interactions energy: -178.354 where: short stacking energy: -71.820 Base-Backbone interact. energy: 1.242 local terms energy: -68.118221 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -7.841 tors. eta vs tors. theta energy: -13.030 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: 149 Temperature: 1.100000 Total energy: -195.257370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.257370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.257370 (E_RNA) where: Base-Base interactions energy: -117.981 where: short stacking energy: -49.142 Base-Backbone interact. energy: -0.510 local terms energy: -76.765835 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -17.027 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: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -144.919751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.919751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.919751 (E_RNA) where: Base-Base interactions energy: -89.422 where: short stacking energy: -43.490 Base-Backbone interact. energy: -0.572 local terms energy: -54.926164 where: bonds (distance) C4'-P energy: -11.427 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -9.469 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -5.152 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: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -93.078287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.078287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.078287 (E_RNA) where: Base-Base interactions energy: -34.693 where: short stacking energy: -29.648 Base-Backbone interact. energy: -0.116 local terms energy: -58.268938 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -17.028 flat angles C4'-P-C4' energy: -10.083 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -6.970 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: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -89.951941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.951941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.951941 (E_RNA) where: Base-Base interactions energy: -28.851 where: short stacking energy: -27.439 Base-Backbone interact. energy: -0.869 local terms energy: -60.231062 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -4.670 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: 149 Temperature: 1.300000 Total energy: -98.547500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.547500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.547500 (E_RNA) where: Base-Base interactions energy: -38.515 where: short stacking energy: -24.745 Base-Backbone interact. energy: -0.190 local terms energy: -59.842702 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: -4.671 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: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -80.775220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.775220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.775220 (E_RNA) where: Base-Base interactions energy: -28.934 where: short stacking energy: -15.298 Base-Backbone interact. energy: -0.648 local terms energy: -51.193244 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: 3.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -279.012051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.012051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.012051 (E_RNA) where: Base-Base interactions energy: -191.204 where: short stacking energy: -68.395 Base-Backbone interact. energy: -1.444 local terms energy: -86.363886 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -17.361 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: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -267.597033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.597033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.597033 (E_RNA) where: Base-Base interactions energy: -188.562 where: short stacking energy: -67.306 Base-Backbone interact. energy: -0.506 local terms energy: -78.528940 where: bonds (distance) C4'-P energy: -10.254 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -6.981 tors. eta vs tors. theta energy: -19.938 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: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -244.184888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.184888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.184888 (E_RNA) where: Base-Base interactions energy: -165.586 where: short stacking energy: -56.696 Base-Backbone interact. energy: -0.095 local terms energy: -78.503355 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -13.657 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -17.512 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: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -254.398689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.398689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.398689 (E_RNA) where: Base-Base interactions energy: -182.344 where: short stacking energy: -65.054 Base-Backbone interact. energy: 1.793 local terms energy: -73.847382 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -11.393 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -15.415 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: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -208.077198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.077198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.077198 (E_RNA) where: Base-Base interactions energy: -140.773 where: short stacking energy: -62.748 Base-Backbone interact. energy: -0.440 local terms energy: -66.864060 where: bonds (distance) C4'-P energy: -12.417 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -13.533 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -13.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -107.715164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.715164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.715164 (E_RNA) where: Base-Base interactions energy: -53.572 where: short stacking energy: -16.471 Base-Backbone interact. energy: -0.326 local terms energy: -53.816921 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -5.111 tors. eta vs tors. theta energy: -1.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -93.614239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.614239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.614239 (E_RNA) where: Base-Base interactions energy: -36.956 where: short stacking energy: -17.863 Base-Backbone interact. energy: -0.782 local terms energy: -55.875797 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -7.427 tors. eta vs tors. theta energy: 0.871 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: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -88.342318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.342318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.342318 (E_RNA) where: Base-Base interactions energy: -31.068 where: short stacking energy: -28.779 Base-Backbone interact. energy: -0.188 local terms energy: -57.086913 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -12.505 flat angles C4'-P-C4' energy: -11.371 flat angles P-C4'-P energy: -7.436 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: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -82.874174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.874174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.874174 (E_RNA) where: Base-Base interactions energy: -18.585 where: short stacking energy: -18.585 Base-Backbone interact. energy: -0.092 local terms energy: -64.197639 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -14.747 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -5.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -76.867717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.867717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.867717 (E_RNA) where: Base-Base interactions energy: -25.356 where: short stacking energy: -17.571 Base-Backbone interact. energy: -0.927 local terms energy: -50.584580 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -8.313 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -0.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -274.717408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.717408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.717408 (E_RNA) where: Base-Base interactions energy: -195.960 where: short stacking energy: -68.437 Base-Backbone interact. energy: 0.547 local terms energy: -79.304507 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -15.731 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: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -268.323497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.323497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.323497 (E_RNA) where: Base-Base interactions energy: -184.344 where: short stacking energy: -60.618 Base-Backbone interact. energy: -0.831 local terms energy: -83.148115 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -18.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -262.139341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.139341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.139341 (E_RNA) where: Base-Base interactions energy: -188.023 where: short stacking energy: -70.279 Base-Backbone interact. energy: -0.344 local terms energy: -73.772216 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -17.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -267.003617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.003617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.003617 (E_RNA) where: Base-Base interactions energy: -188.861 where: short stacking energy: -72.372 Base-Backbone interact. energy: -0.024 local terms energy: -78.119062 where: bonds (distance) C4'-P energy: -11.274 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -18.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -195.326422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.326422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.326422 (E_RNA) where: Base-Base interactions energy: -118.236 where: short stacking energy: -47.718 Base-Backbone interact. energy: -0.309 local terms energy: -76.781503 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -11.481 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: 151 Temperature: 1.150000 Total energy: -137.350433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.350433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.350433 (E_RNA) where: Base-Base interactions energy: -63.128 where: short stacking energy: -31.070 Base-Backbone interact. energy: -0.375 local terms energy: -73.847773 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -6.413 tors. eta vs tors. theta energy: -12.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -114.269237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.269237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.269237 (E_RNA) where: Base-Base interactions energy: -47.626 where: short stacking energy: -30.406 Base-Backbone interact. energy: -1.020 local terms energy: -65.622714 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -1.130 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: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -88.900368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.900368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.900368 (E_RNA) where: Base-Base interactions energy: -25.311 where: short stacking energy: -20.247 Base-Backbone interact. energy: -1.277 local terms energy: -62.312036 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -0.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -89.802434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.802434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.802434 (E_RNA) where: Base-Base interactions energy: -29.206 where: short stacking energy: -22.248 Base-Backbone interact. energy: -1.067 local terms energy: -59.530108 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: 1.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -85.307580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.307580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.307580 (E_RNA) where: Base-Base interactions energy: -30.263 where: short stacking energy: -25.549 Base-Backbone interact. energy: -0.279 local terms energy: -54.765651 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -2.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -284.197212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.197212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.197212 (E_RNA) where: Base-Base interactions energy: -200.402 where: short stacking energy: -69.298 Base-Backbone interact. energy: -0.436 local terms energy: -83.359602 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -19.138 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: 2, replica: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -276.543277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.543277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.543277 (E_RNA) where: Base-Base interactions energy: -192.380 where: short stacking energy: -69.571 Base-Backbone interact. energy: -0.443 local terms energy: -83.719947 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -17.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -270.457676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.457676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.457676 (E_RNA) where: Base-Base interactions energy: -196.443 where: short stacking energy: -68.774 Base-Backbone interact. energy: -1.164 local terms energy: -72.851044 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -16.060 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: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -246.294672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.294672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.294672 (E_RNA) where: Base-Base interactions energy: -167.193 where: short stacking energy: -59.433 Base-Backbone interact. energy: 0.763 local terms energy: -79.864535 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -15.587 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -16.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -184.856377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.856377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.856377 (E_RNA) where: Base-Base interactions energy: -120.936 where: short stacking energy: -43.431 Base-Backbone interact. energy: 0.210 local terms energy: -64.130515 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -14.037 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -11.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -102.140435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.140435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.140435 (E_RNA) where: Base-Base interactions energy: -35.412 where: short stacking energy: -29.350 Base-Backbone interact. energy: -0.154 local terms energy: -66.574555 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -12.479 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -4.708 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: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -98.827417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.827417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.827417 (E_RNA) where: Base-Base interactions energy: -43.267 where: short stacking energy: -29.679 Base-Backbone interact. energy: -0.169 local terms energy: -55.391523 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -12.253 flat angles C4'-P-C4' energy: -14.187 flat angles P-C4'-P energy: -4.583 tors. eta vs tors. theta energy: -8.350 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: 152 Temperature: 1.250000 Total energy: -101.157525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.157525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.157525 (E_RNA) where: Base-Base interactions energy: -48.737 where: short stacking energy: -25.777 Base-Backbone interact. energy: -0.790 local terms energy: -51.630116 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -3.721 tors. eta vs tors. theta energy: -4.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -86.065352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.065352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.065352 (E_RNA) where: Base-Base interactions energy: -38.150 where: short stacking energy: -23.396 Base-Backbone interact. energy: -0.610 local terms energy: -47.305078 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -2.702 tors. eta vs tors. theta energy: -0.935 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: 152 Temperature: 1.350000 Total energy: -87.710200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.710200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.710200 (E_RNA) where: Base-Base interactions energy: -34.322 where: short stacking energy: -21.701 Base-Backbone interact. energy: 0.293 local terms energy: -53.680626 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -13.827 flat angles C4'-P-C4' energy: -11.685 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: 2.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -287.744701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.744701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.744701 (E_RNA) where: Base-Base interactions energy: -202.874 where: short stacking energy: -70.838 Base-Backbone interact. energy: -0.366 local terms energy: -84.504850 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -11.021 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: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -265.829173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.829173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.829173 (E_RNA) where: Base-Base interactions energy: -185.308 where: short stacking energy: -70.630 Base-Backbone interact. energy: -0.254 local terms energy: -80.267949 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -16.414 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: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -260.014778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.014778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.014778 (E_RNA) where: Base-Base interactions energy: -183.833 where: short stacking energy: -70.315 Base-Backbone interact. energy: -0.143 local terms energy: -76.038668 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -15.126 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -7.329 tors. eta vs tors. theta energy: -20.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -250.029035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.029035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.029035 (E_RNA) where: Base-Base interactions energy: -171.049 where: short stacking energy: -63.398 Base-Backbone interact. energy: -0.703 local terms energy: -78.276763 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -15.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -192.614265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.614265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.614265 (E_RNA) where: Base-Base interactions energy: -123.495 where: short stacking energy: -49.933 Base-Backbone interact. energy: -0.255 local terms energy: -68.864274 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -13.081 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -11.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -120.550802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.550802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.550802 (E_RNA) where: Base-Base interactions energy: -56.967 where: short stacking energy: -26.189 Base-Backbone interact. energy: -0.662 local terms energy: -62.921630 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -5.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -104.964542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.964542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.964542 (E_RNA) where: Base-Base interactions energy: -42.709 where: short stacking energy: -31.826 Base-Backbone interact. energy: 0.366 local terms energy: -62.622299 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: 2.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -105.803115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.803115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.803115 (E_RNA) where: Base-Base interactions energy: -49.841 where: short stacking energy: -27.227 Base-Backbone interact. energy: 2.278 local terms energy: -58.240273 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -11.088 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -2.871 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: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -95.620931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.620931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.620931 (E_RNA) where: Base-Base interactions energy: -34.691 where: short stacking energy: -27.358 Base-Backbone interact. energy: 0.694 local terms energy: -61.623752 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -13.368 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -7.226 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: 153 Temperature: 1.350000 Total energy: -74.367576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.367576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.367576 (E_RNA) where: Base-Base interactions energy: -16.497 where: short stacking energy: -17.497 Base-Backbone interact. energy: -0.456 local terms energy: -57.415017 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: 3.709 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: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -281.883280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.883280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.883280 (E_RNA) where: Base-Base interactions energy: -191.046 where: short stacking energy: -71.370 Base-Backbone interact. energy: -0.044 local terms energy: -90.793765 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -19.011 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: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -275.603708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.603708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.603708 (E_RNA) where: Base-Base interactions energy: -203.532 where: short stacking energy: -66.530 Base-Backbone interact. energy: -0.600 local terms energy: -71.472088 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -12.674 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -17.337 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: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -266.362104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.362104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.362104 (E_RNA) where: Base-Base interactions energy: -192.538 where: short stacking energy: -64.996 Base-Backbone interact. energy: 0.143 local terms energy: -73.967151 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: -18.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -241.448197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.448197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.448197 (E_RNA) where: Base-Base interactions energy: -165.806 where: short stacking energy: -63.104 Base-Backbone interact. energy: 0.243 local terms energy: -75.885056 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -10.582 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -18.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -201.147673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.147673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.147673 (E_RNA) where: Base-Base interactions energy: -122.663 where: short stacking energy: -54.591 Base-Backbone interact. energy: -0.029 local terms energy: -78.455353 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -12.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -114.995063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.995063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.995063 (E_RNA) where: Base-Base interactions energy: -58.057 where: short stacking energy: -33.215 Base-Backbone interact. energy: -0.221 local terms energy: -56.717922 where: bonds (distance) C4'-P energy: -10.734 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -5.527 tors. eta vs tors. theta energy: -4.410 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: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -103.678521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.678521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.678521 (E_RNA) where: Base-Base interactions energy: -41.035 where: short stacking energy: -32.295 Base-Backbone interact. energy: -1.214 local terms energy: -61.429308 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -6.764 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: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -129.176691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.176691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.176691 (E_RNA) where: Base-Base interactions energy: -77.787 where: short stacking energy: -40.758 Base-Backbone interact. energy: 0.410 local terms energy: -51.799456 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -13.231 flat angles C4'-P-C4' energy: -14.222 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -1.727 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: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -86.266390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.266390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.266390 (E_RNA) where: Base-Base interactions energy: -29.596 where: short stacking energy: -28.445 Base-Backbone interact. energy: -0.134 local terms energy: -56.536373 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -10.400 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: 0.455 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: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -79.103015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.103015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.103015 (E_RNA) where: Base-Base interactions energy: -27.843 where: short stacking energy: -27.626 Base-Backbone interact. energy: -0.324 local terms energy: -50.935420 where: bonds (distance) C4'-P energy: -9.321 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -7.785 tors. eta vs tors. theta energy: -1.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -282.107604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.107604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.107604 (E_RNA) where: Base-Base interactions energy: -206.840 where: short stacking energy: -80.633 Base-Backbone interact. energy: 0.226 local terms energy: -75.493246 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -14.037 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -16.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -262.777276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.777276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.777276 (E_RNA) where: Base-Base interactions energy: -180.743 where: short stacking energy: -64.103 Base-Backbone interact. energy: -0.541 local terms energy: -81.492832 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -14.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -258.497677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.497677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.497677 (E_RNA) where: Base-Base interactions energy: -183.475 where: short stacking energy: -64.492 Base-Backbone interact. energy: 0.015 local terms energy: -75.037416 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -12.283 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -19.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -246.291359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.291359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.291359 (E_RNA) where: Base-Base interactions energy: -166.080 where: short stacking energy: -73.658 Base-Backbone interact. energy: -1.136 local terms energy: -79.075517 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -5.861 tors. eta vs tors. theta energy: -19.407 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: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -188.072248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.072248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.072248 (E_RNA) where: Base-Base interactions energy: -125.246 where: short stacking energy: -54.063 Base-Backbone interact. energy: -0.069 local terms energy: -62.757255 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -9.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -109.399565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.399565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.399565 (E_RNA) where: Base-Base interactions energy: -44.745 where: short stacking energy: -31.587 Base-Backbone interact. energy: -0.627 local terms energy: -64.028131 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -10.556 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -7.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -98.547969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.547969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.547969 (E_RNA) where: Base-Base interactions energy: -34.223 where: short stacking energy: -32.553 Base-Backbone interact. energy: -0.076 local terms energy: -64.248861 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -14.421 flat angles P-C4'-P energy: -7.457 tors. eta vs tors. theta energy: -4.918 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: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -121.953074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.953074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.953074 (E_RNA) where: Base-Base interactions energy: -61.446 where: short stacking energy: -23.019 Base-Backbone interact. energy: 2.137 local terms energy: -62.643636 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -5.606 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: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -84.084283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.084283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.084283 (E_RNA) where: Base-Base interactions energy: -34.167 where: short stacking energy: -34.064 Base-Backbone interact. energy: -0.020 local terms energy: -49.896474 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -12.441 flat angles C4'-P-C4' energy: -13.801 flat angles P-C4'-P energy: -5.984 tors. eta vs tors. theta energy: -0.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -86.874990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.874990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.874990 (E_RNA) where: Base-Base interactions energy: -29.872 where: short stacking energy: -19.653 Base-Backbone interact. energy: -0.204 local terms energy: -56.799590 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -12.072 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: 0.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -283.991100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.991100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.991100 (E_RNA) where: Base-Base interactions energy: -195.532 where: short stacking energy: -66.827 Base-Backbone interact. energy: -0.623 local terms energy: -87.835883 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -22.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -273.780712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.780712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.780712 (E_RNA) where: Base-Base interactions energy: -195.130 where: short stacking energy: -64.907 Base-Backbone interact. energy: -0.015 local terms energy: -78.636332 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -19.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -284.041522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.041522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.041522 (E_RNA) where: Base-Base interactions energy: -199.806 where: short stacking energy: -70.507 Base-Backbone interact. energy: -0.816 local terms energy: -83.418884 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -15.101 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -19.791 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: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -261.144665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.144665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.144665 (E_RNA) where: Base-Base interactions energy: -179.095 where: short stacking energy: -68.191 Base-Backbone interact. energy: -0.795 local terms energy: -81.254791 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -18.384 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: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -160.698104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.698104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.698104 (E_RNA) where: Base-Base interactions energy: -97.654 where: short stacking energy: -51.978 Base-Backbone interact. energy: -0.796 local terms energy: -62.248585 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -12.766 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -6.784 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: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -115.862685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.862685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.862685 (E_RNA) where: Base-Base interactions energy: -49.147 where: short stacking energy: -28.219 Base-Backbone interact. energy: -0.840 local terms energy: -65.875873 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -5.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -108.758631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.758631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.758631 (E_RNA) where: Base-Base interactions energy: -51.141 where: short stacking energy: -17.089 Base-Backbone interact. energy: -0.103 local terms energy: -57.515170 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -11.304 flat angles P-C4'-P energy: -8.729 tors. eta vs tors. theta energy: -1.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -90.538708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.538708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.538708 (E_RNA) where: Base-Base interactions energy: -36.463 where: short stacking energy: -16.047 Base-Backbone interact. energy: 1.259 local terms energy: -55.334595 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -7.268 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -1.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -121.290995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.290995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.290995 (E_RNA) where: Base-Base interactions energy: -66.457 where: short stacking energy: -39.363 Base-Backbone interact. energy: -0.092 local terms energy: -54.742070 where: bonds (distance) C4'-P energy: -7.549 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -10.646 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -7.665 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: 156 Temperature: 1.350000 Total energy: -85.625550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.625550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.625550 (E_RNA) where: Base-Base interactions energy: -19.151 where: short stacking energy: -18.234 Base-Backbone interact. energy: 0.649 local terms energy: -67.123675 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -12.487 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -5.052 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: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -283.456391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.456391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.456391 (E_RNA) where: Base-Base interactions energy: -206.449 where: short stacking energy: -60.834 Base-Backbone interact. energy: -1.045 local terms energy: -75.962352 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -18.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -273.813038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.813038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.813038 (E_RNA) where: Base-Base interactions energy: -194.116 where: short stacking energy: -61.026 Base-Backbone interact. energy: -0.316 local terms energy: -79.380687 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: -20.084 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: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -270.550640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.550640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.550640 (E_RNA) where: Base-Base interactions energy: -188.855 where: short stacking energy: -67.740 Base-Backbone interact. energy: 1.917 local terms energy: -83.612622 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -18.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -243.162836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.162836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.162836 (E_RNA) where: Base-Base interactions energy: -170.202 where: short stacking energy: -68.275 Base-Backbone interact. energy: 0.621 local terms energy: -73.582097 where: bonds (distance) C4'-P energy: -12.627 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -17.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -193.958979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.958979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.958979 (E_RNA) where: Base-Base interactions energy: -129.939 where: short stacking energy: -53.218 Base-Backbone interact. energy: -0.676 local terms energy: -63.343708 where: bonds (distance) C4'-P energy: -11.883 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -9.942 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -9.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -113.433754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.433754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.433754 (E_RNA) where: Base-Base interactions energy: -65.593 where: short stacking energy: -49.561 Base-Backbone interact. energy: -0.391 local terms energy: -47.449827 where: bonds (distance) C4'-P energy: -6.690 bonds (distance) P-C4' energy: -13.822 flat angles C4'-P-C4' energy: -12.930 flat angles P-C4'-P energy: -6.836 tors. eta vs tors. theta energy: -7.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -97.336968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.336968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.336968 (E_RNA) where: Base-Base interactions energy: -44.763 where: short stacking energy: -33.937 Base-Backbone interact. energy: -0.188 local terms energy: -52.385950 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -13.963 flat angles C4'-P-C4' energy: -12.753 flat angles P-C4'-P energy: -5.138 tors. eta vs tors. theta energy: -3.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -105.897771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.897771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.897771 (E_RNA) where: Base-Base interactions energy: -46.224 where: short stacking energy: -28.502 Base-Backbone interact. energy: 1.903 local terms energy: -61.576817 where: bonds (distance) C4'-P energy: -12.320 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -4.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -93.555887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.555887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.555887 (E_RNA) where: Base-Base interactions energy: -29.381 where: short stacking energy: -28.311 Base-Backbone interact. energy: 0.552 local terms energy: -64.726798 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -2.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -84.006129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.006129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.006129 (E_RNA) where: Base-Base interactions energy: -31.204 where: short stacking energy: -11.258 Base-Backbone interact. energy: -0.313 local terms energy: -52.488910 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: 6.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -282.782877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.782877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.782877 (E_RNA) where: Base-Base interactions energy: -206.815 where: short stacking energy: -67.734 Base-Backbone interact. energy: 0.268 local terms energy: -76.235758 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -7.475 tors. eta vs tors. theta energy: -18.806 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: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -269.306035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.306035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.306035 (E_RNA) where: Base-Base interactions energy: -192.334 where: short stacking energy: -63.253 Base-Backbone interact. energy: -0.428 local terms energy: -76.543903 where: bonds (distance) C4'-P energy: -11.184 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -17.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -271.037962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.037962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.037962 (E_RNA) where: Base-Base interactions energy: -191.936 where: short stacking energy: -75.638 Base-Backbone interact. energy: -0.952 local terms energy: -78.150253 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -16.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -264.591518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.591518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.591518 (E_RNA) where: Base-Base interactions energy: -192.320 where: short stacking energy: -65.765 Base-Backbone interact. energy: -0.234 local terms energy: -72.038403 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -8.101 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -20.477 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: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -200.551472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.551472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.551472 (E_RNA) where: Base-Base interactions energy: -128.070 where: short stacking energy: -55.687 Base-Backbone interact. energy: -0.682 local terms energy: -71.800100 where: bonds (distance) C4'-P energy: -12.266 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -14.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -134.471106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.471106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.471106 (E_RNA) where: Base-Base interactions energy: -68.974 where: short stacking energy: -30.601 Base-Backbone interact. energy: -0.031 local terms energy: -65.466095 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -11.945 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -8.468 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: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -85.377932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.377932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.377932 (E_RNA) where: Base-Base interactions energy: -33.755 where: short stacking energy: -12.459 Base-Backbone interact. energy: 4.781 local terms energy: -56.403754 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -12.683 flat angles P-C4'-P energy: -10.598 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: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -96.179468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.179468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.179468 (E_RNA) where: Base-Base interactions energy: -41.917 where: short stacking energy: -27.817 Base-Backbone interact. energy: 0.549 local terms energy: -54.811750 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -15.186 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -6.533 tors. eta vs tors. theta energy: -4.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -89.540392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.540392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.540392 (E_RNA) where: Base-Base interactions energy: -34.629 where: short stacking energy: -31.567 Base-Backbone interact. energy: -0.107 local terms energy: -54.803753 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -12.417 flat angles C4'-P-C4' energy: -14.363 flat angles P-C4'-P energy: -6.227 tors. eta vs tors. theta energy: -9.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -78.177099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.177099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.177099 (E_RNA) where: Base-Base interactions energy: -32.369 where: short stacking energy: -27.936 Base-Backbone interact. energy: -0.010 local terms energy: -45.797913 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -3.108 tors. eta vs tors. theta energy: 1.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -278.587911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.587911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.587911 (E_RNA) where: Base-Base interactions energy: -195.627 where: short stacking energy: -69.789 Base-Backbone interact. energy: -0.649 local terms energy: -82.311706 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -15.570 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -17.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -274.313122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.313122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.313122 (E_RNA) where: Base-Base interactions energy: -193.952 where: short stacking energy: -72.276 Base-Backbone interact. energy: -0.018 local terms energy: -80.343178 where: bonds (distance) C4'-P energy: -12.280 bonds (distance) P-C4' energy: -13.164 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -20.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -255.995635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.995635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.995635 (E_RNA) where: Base-Base interactions energy: -176.146 where: short stacking energy: -64.455 Base-Backbone interact. energy: -1.113 local terms energy: -78.736331 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -12.927 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -18.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -256.547046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.547046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.547046 (E_RNA) where: Base-Base interactions energy: -179.335 where: short stacking energy: -65.621 Base-Backbone interact. energy: -0.679 local terms energy: -76.533785 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -18.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -168.843290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.843290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.843290 (E_RNA) where: Base-Base interactions energy: -108.825 where: short stacking energy: -35.952 Base-Backbone interact. energy: -0.491 local terms energy: -59.527746 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -10.824 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -6.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -141.784999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.784999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.784999 (E_RNA) where: Base-Base interactions energy: -76.432 where: short stacking energy: -31.396 Base-Backbone interact. energy: -0.164 local terms energy: -65.188836 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -5.365 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: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -104.919389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.919389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.919389 (E_RNA) where: Base-Base interactions energy: -56.578 where: short stacking energy: -38.998 Base-Backbone interact. energy: 0.444 local terms energy: -48.785073 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -14.474 flat angles C4'-P-C4' energy: -12.945 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: 3.142 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: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -92.173394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.173394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.173394 (E_RNA) where: Base-Base interactions energy: -36.271 where: short stacking energy: -28.362 Base-Backbone interact. energy: -0.902 local terms energy: -55.000695 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -10.644 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -0.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -96.609957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.609957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.609957 (E_RNA) where: Base-Base interactions energy: -39.493 where: short stacking energy: -30.597 Base-Backbone interact. energy: -0.121 local terms energy: -56.995585 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -13.819 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -4.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -80.977350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.977350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.977350 (E_RNA) where: Base-Base interactions energy: -28.053 where: short stacking energy: -24.861 Base-Backbone interact. energy: -1.504 local terms energy: -51.420439 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -12.426 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: 2.165 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: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -281.007507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.007507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.007507 (E_RNA) where: Base-Base interactions energy: -193.089 where: short stacking energy: -76.673 Base-Backbone interact. energy: -0.030 local terms energy: -87.889017 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -20.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -276.273451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.273451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.273451 (E_RNA) where: Base-Base interactions energy: -193.123 where: short stacking energy: -74.596 Base-Backbone interact. energy: 0.432 local terms energy: -83.582876 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -14.433 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: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -258.629896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.629896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.629896 (E_RNA) where: Base-Base interactions energy: -185.953 where: short stacking energy: -61.837 Base-Backbone interact. energy: -0.574 local terms energy: -72.102885 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -11.533 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -16.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -230.078234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.078234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.078234 (E_RNA) where: Base-Base interactions energy: -154.951 where: short stacking energy: -61.477 Base-Backbone interact. energy: 0.768 local terms energy: -75.895562 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -13.578 flat angles C4'-P-C4' energy: -13.013 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -18.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -199.418065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.418065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.418065 (E_RNA) where: Base-Base interactions energy: -124.794 where: short stacking energy: -45.975 Base-Backbone interact. energy: -2.376 local terms energy: -72.248673 where: bonds (distance) C4'-P energy: -11.921 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -14.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -155.757740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.757740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.757740 (E_RNA) where: Base-Base interactions energy: -85.411 where: short stacking energy: -52.346 Base-Backbone interact. energy: -0.293 local terms energy: -70.053971 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -12.373 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -10.331 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: 160 Temperature: 1.200000 Total energy: -111.877944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.877944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.877944 (E_RNA) where: Base-Base interactions energy: -44.209 where: short stacking energy: -35.586 Base-Backbone interact. energy: -0.291 local terms energy: -67.378080 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -13.126 flat angles C4'-P-C4' energy: -15.172 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -7.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -89.787625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.787625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.787625 (E_RNA) where: Base-Base interactions energy: -32.831 where: short stacking energy: -31.799 Base-Backbone interact. energy: -0.376 local terms energy: -56.580596 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -12.307 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: 0.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -98.690721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.690721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.690721 (E_RNA) where: Base-Base interactions energy: -34.970 where: short stacking energy: -30.064 Base-Backbone interact. energy: -1.603 local terms energy: -62.117993 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -3.940 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: 10, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -86.502435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.502435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.502435 (E_RNA) where: Base-Base interactions energy: -33.830 where: short stacking energy: -21.604 Base-Backbone interact. energy: -0.609 local terms energy: -52.063456 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -10.557 flat angles C4'-P-C4' energy: -10.960 flat angles P-C4'-P energy: -16.007 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: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -278.588290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.588290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.588290 (E_RNA) where: Base-Base interactions energy: -194.189 where: short stacking energy: -76.878 Base-Backbone interact. energy: -0.221 local terms energy: -84.177614 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -20.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -277.691686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.691686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.691686 (E_RNA) where: Base-Base interactions energy: -192.593 where: short stacking energy: -74.449 Base-Backbone interact. energy: -0.001 local terms energy: -85.097423 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -21.622 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: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -251.544301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.544301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.544301 (E_RNA) where: Base-Base interactions energy: -177.320 where: short stacking energy: -51.879 Base-Backbone interact. energy: -0.133 local terms energy: -74.091833 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -13.654 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -10.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -243.260784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.260784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.260784 (E_RNA) where: Base-Base interactions energy: -179.338 where: short stacking energy: -51.858 Base-Backbone interact. energy: 1.524 local terms energy: -65.446037 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -6.762 tors. eta vs tors. theta energy: -9.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -225.174024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.174024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.174024 (E_RNA) where: Base-Base interactions energy: -150.317 where: short stacking energy: -49.528 Base-Backbone interact. energy: -0.321 local terms energy: -74.535070 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -13.766 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -17.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -176.746799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.746799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.746799 (E_RNA) where: Base-Base interactions energy: -119.272 where: short stacking energy: -42.875 Base-Backbone interact. energy: -0.678 local terms energy: -56.797232 where: bonds (distance) C4'-P energy: -7.350 bonds (distance) P-C4' energy: -13.183 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -7.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -104.071601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.071601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.071601 (E_RNA) where: Base-Base interactions energy: -32.871 where: short stacking energy: -30.531 Base-Backbone interact. energy: -0.200 local terms energy: -70.999945 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -6.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -86.855200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.855200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.855200 (E_RNA) where: Base-Base interactions energy: -32.083 where: short stacking energy: -31.881 Base-Backbone interact. energy: -0.127 local terms energy: -54.645858 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: 3.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -105.182649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.182649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.182649 (E_RNA) where: Base-Base interactions energy: -44.397 where: short stacking energy: -30.998 Base-Backbone interact. energy: 0.513 local terms energy: -61.298634 where: bonds (distance) C4'-P energy: -11.816 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -5.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -92.119400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.119400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.119400 (E_RNA) where: Base-Base interactions energy: -40.510 where: short stacking energy: -28.007 Base-Backbone interact. energy: -0.921 local terms energy: -50.688332 where: bonds (distance) C4'-P energy: -9.057 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -13.896 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -0.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -283.237416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.237416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.237416 (E_RNA) where: Base-Base interactions energy: -191.608 where: short stacking energy: -77.964 Base-Backbone interact. energy: 0.440 local terms energy: -92.068668 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -20.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -281.306310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.306310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.306310 (E_RNA) where: Base-Base interactions energy: -197.570 where: short stacking energy: -83.346 Base-Backbone interact. energy: -0.007 local terms energy: -83.728836 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -19.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -255.796374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.796374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.796374 (E_RNA) where: Base-Base interactions energy: -177.585 where: short stacking energy: -50.886 Base-Backbone interact. energy: 0.581 local terms energy: -78.792278 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -10.645 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: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -250.411591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.411591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.411591 (E_RNA) where: Base-Base interactions energy: -172.824 where: short stacking energy: -58.963 Base-Backbone interact. energy: -0.402 local terms energy: -77.185202 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -15.115 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: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -220.567535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.567535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.567535 (E_RNA) where: Base-Base interactions energy: -144.660 where: short stacking energy: -52.797 Base-Backbone interact. energy: -0.204 local terms energy: -75.703629 where: bonds (distance) C4'-P energy: -13.732 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -13.798 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: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -175.697139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.697139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.697139 (E_RNA) where: Base-Base interactions energy: -111.691 where: short stacking energy: -45.640 Base-Backbone interact. energy: -0.027 local terms energy: -63.979830 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -12.710 flat angles P-C4'-P energy: -8.927 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: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -108.645835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.645835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.645835 (E_RNA) where: Base-Base interactions energy: -47.696 where: short stacking energy: -32.822 Base-Backbone interact. energy: -0.028 local terms energy: -60.921717 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -13.478 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -5.652 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: 162 Temperature: 1.250000 Total energy: -92.693958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.693958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.693958 (E_RNA) where: Base-Base interactions energy: -43.406 where: short stacking energy: -32.110 Base-Backbone interact. energy: -0.311 local terms energy: -48.977568 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -4.971 flat angles P-C4'-P energy: -4.720 tors. eta vs tors. theta energy: -2.837 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: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -79.571933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.571933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.571933 (E_RNA) where: Base-Base interactions energy: -29.297 where: short stacking energy: -13.471 Base-Backbone interact. energy: -0.257 local terms energy: -50.018384 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -6.459 tors. eta vs tors. theta energy: 5.239 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: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -84.380618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.380618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.380618 (E_RNA) where: Base-Base interactions energy: -17.304 where: short stacking energy: -2.742 Base-Backbone interact. energy: -0.277 local terms energy: -66.800305 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: 1.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -273.016562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.016562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.016562 (E_RNA) where: Base-Base interactions energy: -192.240 where: short stacking energy: -72.861 Base-Backbone interact. energy: -0.161 local terms energy: -80.615689 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -10.704 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: 2, replica: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -259.681001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.681001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.681001 (E_RNA) where: Base-Base interactions energy: -173.109 where: short stacking energy: -55.157 Base-Backbone interact. energy: -0.462 local terms energy: -86.109589 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -21.445 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: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -272.497081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.497081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.497081 (E_RNA) where: Base-Base interactions energy: -187.994 where: short stacking energy: -72.026 Base-Backbone interact. energy: -0.224 local terms energy: -84.278783 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -17.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -259.332907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.332907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.332907 (E_RNA) where: Base-Base interactions energy: -187.060 where: short stacking energy: -65.530 Base-Backbone interact. energy: -0.443 local terms energy: -71.830520 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -15.295 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -14.135 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: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -219.911532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.911532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.911532 (E_RNA) where: Base-Base interactions energy: -137.659 where: short stacking energy: -60.749 Base-Backbone interact. energy: -0.534 local terms energy: -81.718899 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: -18.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -117.168159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.168159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.168159 (E_RNA) where: Base-Base interactions energy: -43.633 where: short stacking energy: -33.220 Base-Backbone interact. energy: -0.909 local terms energy: -72.626627 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -10.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -157.972137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.972137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.972137 (E_RNA) where: Base-Base interactions energy: -92.732 where: short stacking energy: -41.280 Base-Backbone interact. energy: 0.105 local terms energy: -65.344393 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -13.825 flat angles C4'-P-C4' energy: -13.105 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -8.695 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: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -132.572204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.572204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.572204 (E_RNA) where: Base-Base interactions energy: -58.065 where: short stacking energy: -48.437 Base-Backbone interact. energy: -1.219 local terms energy: -73.288206 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -13.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -83.463562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.463562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.463562 (E_RNA) where: Base-Base interactions energy: -23.860 where: short stacking energy: -20.778 Base-Backbone interact. energy: -0.089 local terms energy: -59.514893 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -6.688 tors. eta vs tors. theta energy: -1.830 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: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -79.468435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.468435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.468435 (E_RNA) where: Base-Base interactions energy: -23.576 where: short stacking energy: -17.600 Base-Backbone interact. energy: 0.242 local terms energy: -56.134039 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -13.553 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: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -279.201302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.201302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.201302 (E_RNA) where: Base-Base interactions energy: -194.696 where: short stacking energy: -70.216 Base-Backbone interact. energy: -0.099 local terms energy: -84.406318 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -20.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -265.760853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.760853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.760853 (E_RNA) where: Base-Base interactions energy: -180.044 where: short stacking energy: -63.632 Base-Backbone interact. energy: -0.211 local terms energy: -85.505810 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -12.219 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: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -262.317693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.317693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.317693 (E_RNA) where: Base-Base interactions energy: -188.286 where: short stacking energy: -68.511 Base-Backbone interact. energy: -0.326 local terms energy: -73.705079 where: bonds (distance) C4'-P energy: -5.669 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -16.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -260.300543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.300543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.300543 (E_RNA) where: Base-Base interactions energy: -175.008 where: short stacking energy: -71.673 Base-Backbone interact. energy: -1.375 local terms energy: -83.918060 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -13.738 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -17.797 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: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -218.693894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.693894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.693894 (E_RNA) where: Base-Base interactions energy: -134.849 where: short stacking energy: -55.920 Base-Backbone interact. energy: 0.250 local terms energy: -84.094957 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -21.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -113.209131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.209131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.209131 (E_RNA) where: Base-Base interactions energy: -51.863 where: short stacking energy: -35.609 Base-Backbone interact. energy: -0.151 local terms energy: -61.195399 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -4.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -96.715625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.715625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.715625 (E_RNA) where: Base-Base interactions energy: -32.629 where: short stacking energy: -18.613 Base-Backbone interact. energy: -0.186 local terms energy: -63.900536 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -12.192 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -4.313 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: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -101.355042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.355042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.355042 (E_RNA) where: Base-Base interactions energy: -44.788 where: short stacking energy: -44.788 Base-Backbone interact. energy: -0.139 local terms energy: -56.428398 where: bonds (distance) C4'-P energy: -10.607 bonds (distance) P-C4' energy: -10.763 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -8.915 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: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -113.630139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.630139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.630139 (E_RNA) where: Base-Base interactions energy: -59.462 where: short stacking energy: -24.447 Base-Backbone interact. energy: -0.087 local terms energy: -54.081484 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -11.407 flat angles P-C4'-P energy: -6.927 tors. eta vs tors. theta energy: -3.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -82.667733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.667733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.667733 (E_RNA) where: Base-Base interactions energy: -31.645 where: short stacking energy: -31.467 Base-Backbone interact. energy: -0.192 local terms energy: -50.830553 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -9.966 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -0.006 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: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -284.837200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.837200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.837200 (E_RNA) where: Base-Base interactions energy: -206.509 where: short stacking energy: -66.735 Base-Backbone interact. energy: -0.580 local terms energy: -77.748492 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -15.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -269.789054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.789054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.789054 (E_RNA) where: Base-Base interactions energy: -191.283 where: short stacking energy: -70.148 Base-Backbone interact. energy: 0.222 local terms energy: -78.727607 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -11.837 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -16.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -252.918352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.918352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.918352 (E_RNA) where: Base-Base interactions energy: -169.891 where: short stacking energy: -57.713 Base-Backbone interact. energy: -0.396 local terms energy: -82.631298 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -18.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -261.450714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.450714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.450714 (E_RNA) where: Base-Base interactions energy: -182.122 where: short stacking energy: -71.411 Base-Backbone interact. energy: -0.056 local terms energy: -79.272352 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -18.064 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: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -225.483868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.483868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.483868 (E_RNA) where: Base-Base interactions energy: -142.063 where: short stacking energy: -55.978 Base-Backbone interact. energy: -0.541 local terms energy: -82.879939 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -15.327 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: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -135.711054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.711054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.711054 (E_RNA) where: Base-Base interactions energy: -72.037 where: short stacking energy: -33.658 Base-Backbone interact. energy: -0.495 local terms energy: -63.178315 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -4.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -106.811567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.811567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.811567 (E_RNA) where: Base-Base interactions energy: -50.177 where: short stacking energy: -35.224 Base-Backbone interact. energy: 0.587 local terms energy: -57.221787 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -12.943 flat angles C4'-P-C4' energy: -13.686 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -4.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -90.457745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.457745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.457745 (E_RNA) where: Base-Base interactions energy: -38.048 where: short stacking energy: -16.460 Base-Backbone interact. energy: -0.287 local terms energy: -52.122390 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -9.021 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: 4.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -100.608955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.608955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.608955 (E_RNA) where: Base-Base interactions energy: -52.390 where: short stacking energy: -31.446 Base-Backbone interact. energy: -0.337 local terms energy: -47.882398 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -12.516 flat angles C4'-P-C4' energy: -9.144 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: 0.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -85.962997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.962997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.962997 (E_RNA) where: Base-Base interactions energy: -26.839 where: short stacking energy: -19.875 Base-Backbone interact. energy: -0.240 local terms energy: -58.883637 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -11.935 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: 0.971 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: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -274.235451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.235451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.235451 (E_RNA) where: Base-Base interactions energy: -195.669 where: short stacking energy: -72.686 Base-Backbone interact. energy: -0.368 local terms energy: -78.198456 where: bonds (distance) C4'-P energy: -9.839 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -20.175 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: 166 Temperature: 0.950000 Total energy: -280.292274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.292274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.292274 (E_RNA) where: Base-Base interactions energy: -198.336 where: short stacking energy: -66.464 Base-Backbone interact. energy: -0.829 local terms energy: -81.126952 where: bonds (distance) C4'-P energy: -12.339 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -19.329 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: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -247.415351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.415351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.415351 (E_RNA) where: Base-Base interactions energy: -175.556 where: short stacking energy: -56.169 Base-Backbone interact. energy: -0.516 local terms energy: -71.342902 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -10.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -265.554143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.554143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.554143 (E_RNA) where: Base-Base interactions energy: -182.504 where: short stacking energy: -69.780 Base-Backbone interact. energy: -0.047 local terms energy: -83.003117 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -18.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -233.069070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.069070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.069070 (E_RNA) where: Base-Base interactions energy: -151.986 where: short stacking energy: -68.035 Base-Backbone interact. energy: -0.415 local terms energy: -80.668885 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -20.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -134.046292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.046292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.046292 (E_RNA) where: Base-Base interactions energy: -68.876 where: short stacking energy: -32.698 Base-Backbone interact. energy: -0.289 local terms energy: -64.881992 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -14.594 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -8.709 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: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -197.407222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.407222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.407222 (E_RNA) where: Base-Base interactions energy: -122.037 where: short stacking energy: -47.864 Base-Backbone interact. energy: -0.186 local terms energy: -75.184673 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -14.926 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: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -84.308344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.308344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.308344 (E_RNA) where: Base-Base interactions energy: -35.858 where: short stacking energy: -27.864 Base-Backbone interact. energy: 1.672 local terms energy: -50.121604 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -10.932 flat angles P-C4'-P energy: -3.790 tors. eta vs tors. theta energy: -4.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -84.088429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.088429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.088429 (E_RNA) where: Base-Base interactions energy: -30.884 where: short stacking energy: -23.917 Base-Backbone interact. energy: -0.408 local terms energy: -52.796658 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -12.496 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: 0.433 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: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -96.962843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.962843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.962843 (E_RNA) where: Base-Base interactions energy: -39.936 where: short stacking energy: -20.199 Base-Backbone interact. energy: -1.103 local terms energy: -55.924069 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -8.617 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: 1.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -280.732474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.732474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.732474 (E_RNA) where: Base-Base interactions energy: -201.473 where: short stacking energy: -74.113 Base-Backbone interact. energy: -0.597 local terms energy: -78.663114 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -14.045 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -15.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -279.672218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.672218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.672218 (E_RNA) where: Base-Base interactions energy: -203.767 where: short stacking energy: -66.680 Base-Backbone interact. energy: -0.308 local terms energy: -75.597407 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -17.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -253.265830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.265830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.265830 (E_RNA) where: Base-Base interactions energy: -183.235 where: short stacking energy: -55.499 Base-Backbone interact. energy: -0.312 local terms energy: -69.718796 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -6.598 tors. eta vs tors. theta energy: -10.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -267.275078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.275078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.275078 (E_RNA) where: Base-Base interactions energy: -178.139 where: short stacking energy: -71.240 Base-Backbone interact. energy: -0.017 local terms energy: -89.119265 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -18.335 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: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -217.258106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.258106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.258106 (E_RNA) where: Base-Base interactions energy: -141.698 where: short stacking energy: -59.178 Base-Backbone interact. energy: -1.183 local terms energy: -74.378050 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -11.077 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -18.384 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: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -178.771561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.771561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.771561 (E_RNA) where: Base-Base interactions energy: -114.429 where: short stacking energy: -54.195 Base-Backbone interact. energy: -1.583 local terms energy: -62.759836 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -6.936 tors. eta vs tors. theta energy: -8.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -95.882651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.882651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.882651 (E_RNA) where: Base-Base interactions energy: -32.758 where: short stacking energy: -25.681 Base-Backbone interact. energy: -0.139 local terms energy: -62.986303 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -12.481 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -5.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -81.220886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.220886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.220886 (E_RNA) where: Base-Base interactions energy: -24.338 where: short stacking energy: -23.237 Base-Backbone interact. energy: -0.086 local terms energy: -56.797229 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -11.937 flat angles P-C4'-P energy: -6.576 tors. eta vs tors. theta energy: -5.884 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: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -98.746009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.746009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.746009 (E_RNA) where: Base-Base interactions energy: -49.895 where: short stacking energy: -29.611 Base-Backbone interact. energy: -0.238 local terms energy: -48.612719 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -8.149 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -2.200 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: 10, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -81.238656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.238656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.238656 (E_RNA) where: Base-Base interactions energy: -20.246 where: short stacking energy: -19.594 Base-Backbone interact. energy: 0.306 local terms energy: -61.299450 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -2.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -266.718541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.718541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.718541 (E_RNA) where: Base-Base interactions energy: -185.847 where: short stacking energy: -58.981 Base-Backbone interact. energy: 0.900 local terms energy: -81.772415 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -4.885 tors. eta vs tors. theta energy: -19.577 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: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -274.502126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.502126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.502126 (E_RNA) where: Base-Base interactions energy: -188.445 where: short stacking energy: -75.216 Base-Backbone interact. energy: -0.096 local terms energy: -85.960482 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -19.848 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: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -274.810759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.810759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.810759 (E_RNA) where: Base-Base interactions energy: -187.133 where: short stacking energy: -70.378 Base-Backbone interact. energy: -0.215 local terms energy: -87.463748 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -19.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -248.823658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.823658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.823658 (E_RNA) where: Base-Base interactions energy: -179.387 where: short stacking energy: -55.182 Base-Backbone interact. energy: 2.833 local terms energy: -72.269548 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -11.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -223.868341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.868341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.868341 (E_RNA) where: Base-Base interactions energy: -147.499 where: short stacking energy: -63.134 Base-Backbone interact. energy: -0.030 local terms energy: -76.338971 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -15.527 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: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -232.210958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.210958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.210958 (E_RNA) where: Base-Base interactions energy: -164.156 where: short stacking energy: -68.054 Base-Backbone interact. energy: -0.162 local terms energy: -67.892809 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -10.422 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -14.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -91.972693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.972693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.972693 (E_RNA) where: Base-Base interactions energy: -41.400 where: short stacking energy: -33.005 Base-Backbone interact. energy: -0.123 local terms energy: -50.449290 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -5.348 tors. eta vs tors. theta energy: -0.676 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: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -98.275599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.275599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.275599 (E_RNA) where: Base-Base interactions energy: -36.349 where: short stacking energy: -32.471 Base-Backbone interact. energy: 3.347 local terms energy: -65.274186 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -4.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -98.863157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.863157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.863157 (E_RNA) where: Base-Base interactions energy: -48.031 where: short stacking energy: -18.397 Base-Backbone interact. energy: -0.158 local terms energy: -50.674048 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: 3.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -87.599977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.599977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.599977 (E_RNA) where: Base-Base interactions energy: -31.541 where: short stacking energy: -17.233 Base-Backbone interact. energy: -0.521 local terms energy: -55.537474 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -12.962 flat angles C4'-P-C4' energy: -13.580 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: 3.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -273.344057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.344057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.344057 (E_RNA) where: Base-Base interactions energy: -186.726 where: short stacking energy: -74.941 Base-Backbone interact. energy: 0.752 local terms energy: -87.370074 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -20.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -266.588023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.588023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.588023 (E_RNA) where: Base-Base interactions energy: -189.630 where: short stacking energy: -69.293 Base-Backbone interact. energy: -0.706 local terms energy: -76.252120 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -17.373 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: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -272.266794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.266794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.266794 (E_RNA) where: Base-Base interactions energy: -184.041 where: short stacking energy: -55.381 Base-Backbone interact. energy: -0.642 local terms energy: -87.583555 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -19.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -251.277414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.277414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.277414 (E_RNA) where: Base-Base interactions energy: -167.945 where: short stacking energy: -57.370 Base-Backbone interact. energy: -0.271 local terms energy: -83.061300 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -14.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -222.730052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.730052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.730052 (E_RNA) where: Base-Base interactions energy: -141.502 where: short stacking energy: -55.690 Base-Backbone interact. energy: -0.106 local terms energy: -81.122594 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -15.892 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: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -229.821461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.821461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.821461 (E_RNA) where: Base-Base interactions energy: -155.954 where: short stacking energy: -54.121 Base-Backbone interact. energy: -0.119 local terms energy: -73.748560 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -12.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -95.507658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.507658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.507658 (E_RNA) where: Base-Base interactions energy: -32.642 where: short stacking energy: -20.015 Base-Backbone interact. energy: -0.131 local terms energy: -62.734604 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -14.140 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: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -89.527868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.527868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.527868 (E_RNA) where: Base-Base interactions energy: -30.794 where: short stacking energy: -15.496 Base-Backbone interact. energy: -0.306 local terms energy: -58.428394 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -13.945 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: 2.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -94.317945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.317945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.317945 (E_RNA) where: Base-Base interactions energy: -39.162 where: short stacking energy: -22.129 Base-Backbone interact. energy: -0.431 local terms energy: -54.724360 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -11.425 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -1.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -80.000213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.000213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.000213 (E_RNA) where: Base-Base interactions energy: -31.949 where: short stacking energy: -25.240 Base-Backbone interact. energy: -0.826 local terms energy: -47.224800 where: bonds (distance) C4'-P energy: -11.425 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -4.211 tors. eta vs tors. theta energy: 2.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -274.317161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.317161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.317161 (E_RNA) where: Base-Base interactions energy: -196.661 where: short stacking energy: -71.156 Base-Backbone interact. energy: -0.073 local terms energy: -77.583471 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -12.079 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -18.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -274.635189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.635189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.635189 (E_RNA) where: Base-Base interactions energy: -196.962 where: short stacking energy: -68.390 Base-Backbone interact. energy: -0.451 local terms energy: -77.221849 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: -16.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -256.872910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.872910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.872910 (E_RNA) where: Base-Base interactions energy: -172.771 where: short stacking energy: -58.992 Base-Backbone interact. energy: -0.255 local terms energy: -83.846967 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -17.997 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: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -234.566810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.566810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.566810 (E_RNA) where: Base-Base interactions energy: -160.027 where: short stacking energy: -57.138 Base-Backbone interact. energy: -0.424 local terms energy: -74.115752 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -13.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -245.777755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.777755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.777755 (E_RNA) where: Base-Base interactions energy: -160.124 where: short stacking energy: -66.680 Base-Backbone interact. energy: -0.159 local terms energy: -85.495161 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -14.348 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -21.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -213.766913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.766913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.766913 (E_RNA) where: Base-Base interactions energy: -141.976 where: short stacking energy: -60.199 Base-Backbone interact. energy: -0.177 local terms energy: -71.613293 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -10.010 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -18.625 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: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -128.934052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.934052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.934052 (E_RNA) where: Base-Base interactions energy: -67.783 where: short stacking energy: -38.289 Base-Backbone interact. energy: -0.166 local terms energy: -60.984876 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -14.994 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -3.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -92.162058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.162058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.162058 (E_RNA) where: Base-Base interactions energy: -33.773 where: short stacking energy: -21.995 Base-Backbone interact. energy: -0.116 local terms energy: -58.272783 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: 3.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -80.971270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.971270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.971270 (E_RNA) where: Base-Base interactions energy: -28.720 where: short stacking energy: -24.650 Base-Backbone interact. energy: 1.593 local terms energy: -53.844216 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -11.348 flat angles P-C4'-P energy: -9.169 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: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -85.399652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.399652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.399652 (E_RNA) where: Base-Base interactions energy: -26.230 where: short stacking energy: -15.179 Base-Backbone interact. energy: -0.249 local terms energy: -58.920655 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -13.082 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -0.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -278.321531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.321531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.321531 (E_RNA) where: Base-Base interactions energy: -192.501 where: short stacking energy: -73.787 Base-Backbone interact. energy: -0.120 local terms energy: -85.701431 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -22.941 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: 171 Temperature: 0.950000 Total energy: -268.761349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.761349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.761349 (E_RNA) where: Base-Base interactions energy: -188.862 where: short stacking energy: -66.406 Base-Backbone interact. energy: -0.116 local terms energy: -79.783530 where: bonds (distance) C4'-P energy: -11.394 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -18.518 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: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -236.204429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.204429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.204429 (E_RNA) where: Base-Base interactions energy: -154.982 where: short stacking energy: -56.200 Base-Backbone interact. energy: -0.996 local terms energy: -80.226183 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -14.787 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: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -238.470805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.470805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.470805 (E_RNA) where: Base-Base interactions energy: -163.068 where: short stacking energy: -63.754 Base-Backbone interact. energy: -1.011 local terms energy: -74.391292 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -13.318 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -15.108 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: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -207.682683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.682683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.682683 (E_RNA) where: Base-Base interactions energy: -127.440 where: short stacking energy: -49.302 Base-Backbone interact. energy: -0.631 local terms energy: -79.612017 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -10.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -221.346916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.346916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.346916 (E_RNA) where: Base-Base interactions energy: -137.940 where: short stacking energy: -52.356 Base-Backbone interact. energy: -0.078 local terms energy: -83.329164 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -16.541 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: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -112.794640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.794640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.794640 (E_RNA) where: Base-Base interactions energy: -40.405 where: short stacking energy: -33.842 Base-Backbone interact. energy: -0.088 local terms energy: -72.301919 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -15.265 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: -11.868 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: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -106.508513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.508513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.508513 (E_RNA) where: Base-Base interactions energy: -51.376 where: short stacking energy: -25.856 Base-Backbone interact. energy: -0.215 local terms energy: -54.917464 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -14.262 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: 2.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -88.558245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.558245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.558245 (E_RNA) where: Base-Base interactions energy: -30.962 where: short stacking energy: -22.853 Base-Backbone interact. energy: -0.217 local terms energy: -57.378508 where: bonds (distance) C4'-P energy: -11.021 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: 2.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -84.561193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.561193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.561193 (E_RNA) where: Base-Base interactions energy: -30.090 where: short stacking energy: -22.708 Base-Backbone interact. energy: 1.594 local terms energy: -56.064942 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -12.775 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: 1.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -282.001704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.001704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.001704 (E_RNA) where: Base-Base interactions energy: -193.652 where: short stacking energy: -66.799 Base-Backbone interact. energy: 0.072 local terms energy: -88.421562 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -18.485 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: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -280.006151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.006151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.006151 (E_RNA) where: Base-Base interactions energy: -189.778 where: short stacking energy: -71.123 Base-Backbone interact. energy: -0.409 local terms energy: -89.818815 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -20.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -248.162501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.162501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.162501 (E_RNA) where: Base-Base interactions energy: -176.038 where: short stacking energy: -64.167 Base-Backbone interact. energy: 3.072 local terms energy: -75.196461 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -14.689 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: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -233.322698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.322698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.322698 (E_RNA) where: Base-Base interactions energy: -146.403 where: short stacking energy: -68.043 Base-Backbone interact. energy: -0.030 local terms energy: -86.889896 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -19.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -210.369290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.369290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.369290 (E_RNA) where: Base-Base interactions energy: -134.446 where: short stacking energy: -43.960 Base-Backbone interact. energy: 0.251 local terms energy: -76.174667 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -16.079 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: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -223.022693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.022693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.022693 (E_RNA) where: Base-Base interactions energy: -154.659 where: short stacking energy: -55.166 Base-Backbone interact. energy: -0.106 local terms energy: -68.257262 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -7.476 tors. eta vs tors. theta energy: -13.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -125.527338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.527338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.527338 (E_RNA) where: Base-Base interactions energy: -72.162 where: short stacking energy: -38.180 Base-Backbone interact. energy: -0.282 local terms energy: -53.082907 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -6.611 flat angles P-C4'-P energy: -6.169 tors. eta vs tors. theta energy: -6.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -125.134562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.134562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.134562 (E_RNA) where: Base-Base interactions energy: -65.570 where: short stacking energy: -43.110 Base-Backbone interact. energy: -0.141 local terms energy: -59.423709 where: bonds (distance) C4'-P energy: -8.384 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -6.999 tors. eta vs tors. theta energy: -4.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -90.738654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.738654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.738654 (E_RNA) where: Base-Base interactions energy: -35.493 where: short stacking energy: -32.733 Base-Backbone interact. energy: -0.234 local terms energy: -55.011464 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -13.228 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -1.971 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: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -78.637609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.637609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.637609 (E_RNA) where: Base-Base interactions energy: -31.488 where: short stacking energy: -13.493 Base-Backbone interact. energy: -0.371 local terms energy: -46.779288 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -5.274 flat angles P-C4'-P energy: -5.413 tors. eta vs tors. theta energy: 4.959 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: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -273.544618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.544618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.544618 (E_RNA) where: Base-Base interactions energy: -190.160 where: short stacking energy: -64.523 Base-Backbone interact. energy: 0.924 local terms energy: -84.307813 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -15.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -268.081828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.081828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.081828 (E_RNA) where: Base-Base interactions energy: -191.653 where: short stacking energy: -73.159 Base-Backbone interact. energy: -0.598 local terms energy: -75.831100 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -19.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -253.867516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.867516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.867516 (E_RNA) where: Base-Base interactions energy: -172.788 where: short stacking energy: -58.862 Base-Backbone interact. energy: -0.288 local terms energy: -80.791060 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -15.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -223.231214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.231214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.231214 (E_RNA) where: Base-Base interactions energy: -149.356 where: short stacking energy: -51.965 Base-Backbone interact. energy: -0.778 local terms energy: -73.097019 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -12.310 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: 5, replica: 9 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -228.988171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.988171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.988171 (E_RNA) where: Base-Base interactions energy: -150.436 where: short stacking energy: -62.881 Base-Backbone interact. energy: -0.175 local terms energy: -78.377223 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -14.556 flat angles P-C4'-P energy: -7.529 tors. eta vs tors. theta energy: -20.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -210.375197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.375197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.375197 (E_RNA) where: Base-Base interactions energy: -135.346 where: short stacking energy: -50.898 Base-Backbone interact. energy: -0.091 local terms energy: -74.938697 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -13.738 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -16.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -118.849522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.849522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.849522 (E_RNA) where: Base-Base interactions energy: -57.463 where: short stacking energy: -27.635 Base-Backbone interact. energy: -0.664 local terms energy: -60.722640 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -7.162 tors. eta vs tors. theta energy: -2.355 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: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -115.233142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.233142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.233142 (E_RNA) where: Base-Base interactions energy: -61.263 where: short stacking energy: -35.099 Base-Backbone interact. energy: -0.114 local terms energy: -53.856296 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -12.105 flat angles C4'-P-C4' energy: -10.847 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -3.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -95.442201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.442201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.442201 (E_RNA) where: Base-Base interactions energy: -37.436 where: short stacking energy: -22.869 Base-Backbone interact. energy: -0.644 local terms energy: -57.362158 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -8.330 tors. eta vs tors. theta energy: -2.071 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: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -81.716197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.716197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.716197 (E_RNA) where: Base-Base interactions energy: -31.709 where: short stacking energy: -21.880 Base-Backbone interact. energy: -0.641 local terms energy: -49.366161 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: 1.522 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: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -291.531986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.531986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.531986 (E_RNA) where: Base-Base interactions energy: -205.324 where: short stacking energy: -72.130 Base-Backbone interact. energy: 0.012 local terms energy: -86.220460 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -18.674 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: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -270.874908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.874908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.874908 (E_RNA) where: Base-Base interactions energy: -191.067 where: short stacking energy: -70.996 Base-Backbone interact. energy: 0.180 local terms energy: -79.987783 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -18.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -254.802634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.802634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.802634 (E_RNA) where: Base-Base interactions energy: -178.828 where: short stacking energy: -65.234 Base-Backbone interact. energy: -0.097 local terms energy: -75.877469 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -13.855 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -17.405 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: 174 Temperature: 1.050000 Total energy: -224.546815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.546815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.546815 (E_RNA) where: Base-Base interactions energy: -147.457 where: short stacking energy: -57.491 Base-Backbone interact. energy: -0.130 local terms energy: -76.960142 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -8.242 tors. eta vs tors. theta energy: -19.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -229.327100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.327100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.327100 (E_RNA) where: Base-Base interactions energy: -147.609 where: short stacking energy: -61.114 Base-Backbone interact. energy: -0.644 local terms energy: -81.073913 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -18.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -205.209388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.209388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.209388 (E_RNA) where: Base-Base interactions energy: -122.335 where: short stacking energy: -43.669 Base-Backbone interact. energy: -0.100 local terms energy: -82.775247 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -13.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -116.906821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.906821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.906821 (E_RNA) where: Base-Base interactions energy: -55.010 where: short stacking energy: -29.859 Base-Backbone interact. energy: -0.118 local terms energy: -61.778641 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -11.134 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -2.790 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: 174 Temperature: 1.250000 Total energy: -131.915357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.915357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.915357 (E_RNA) where: Base-Base interactions energy: -73.818 where: short stacking energy: -35.089 Base-Backbone interact. energy: -0.115 local terms energy: -57.982007 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -8.515 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -6.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -115.553985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.553985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.553985 (E_RNA) where: Base-Base interactions energy: -55.365 where: short stacking energy: -35.006 Base-Backbone interact. energy: -0.086 local terms energy: -60.103177 where: bonds (distance) C4'-P energy: -13.219 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -10.185 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -10.664 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: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -94.663127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.663127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.663127 (E_RNA) where: Base-Base interactions energy: -39.638 where: short stacking energy: -30.165 Base-Backbone interact. energy: -0.240 local terms energy: -54.784927 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -11.700 flat angles P-C4'-P energy: -6.989 tors. eta vs tors. theta energy: 1.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -278.364602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.364602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.364602 (E_RNA) where: Base-Base interactions energy: -192.916 where: short stacking energy: -75.321 Base-Backbone interact. energy: -0.771 local terms energy: -84.677583 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -21.896 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: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -256.596482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.596482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.596482 (E_RNA) where: Base-Base interactions energy: -170.688 where: short stacking energy: -61.689 Base-Backbone interact. energy: -0.864 local terms energy: -85.045251 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -17.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -264.145495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.145495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.145495 (E_RNA) where: Base-Base interactions energy: -179.922 where: short stacking energy: -65.709 Base-Backbone interact. energy: 0.112 local terms energy: -84.334666 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -15.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -222.487297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.487297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.487297 (E_RNA) where: Base-Base interactions energy: -137.846 where: short stacking energy: -59.709 Base-Backbone interact. energy: -0.143 local terms energy: -84.498634 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -24.815 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: 5, replica: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -211.061549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.061549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.061549 (E_RNA) where: Base-Base interactions energy: -139.486 where: short stacking energy: -60.553 Base-Backbone interact. energy: -0.247 local terms energy: -71.329269 where: bonds (distance) C4'-P energy: -11.009 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -16.532 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: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -223.571537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.571537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.571537 (E_RNA) where: Base-Base interactions energy: -152.312 where: short stacking energy: -55.147 Base-Backbone interact. energy: -0.020 local terms energy: -71.239277 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -17.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -93.693547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.693547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.693547 (E_RNA) where: Base-Base interactions energy: -30.601 where: short stacking energy: -23.641 Base-Backbone interact. energy: -3.533 local terms energy: -59.559618 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -13.798 flat angles C4'-P-C4' energy: -13.437 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -1.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -143.075135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.075135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.075135 (E_RNA) where: Base-Base interactions energy: -75.938 where: short stacking energy: -35.564 Base-Backbone interact. energy: -0.009 local terms energy: -67.128372 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -4.022 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: 175 Temperature: 1.300000 Total energy: -98.035780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.035780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.035780 (E_RNA) where: Base-Base interactions energy: -44.812 where: short stacking energy: -25.360 Base-Backbone interact. energy: -0.212 local terms energy: -53.012041 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -10.970 flat angles P-C4'-P energy: -9.887 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: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -82.663079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.663079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.663079 (E_RNA) where: Base-Base interactions energy: -24.462 where: short stacking energy: -18.419 Base-Backbone interact. energy: -0.557 local terms energy: -57.644061 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -6.120 tors. eta vs tors. theta energy: 1.202 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: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -259.770077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.770077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.770077 (E_RNA) where: Base-Base interactions energy: -176.547 where: short stacking energy: -61.356 Base-Backbone interact. energy: -0.232 local terms energy: -82.990425 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -13.469 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -16.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -278.974579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.974579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.974579 (E_RNA) where: Base-Base interactions energy: -195.532 where: short stacking energy: -73.526 Base-Backbone interact. energy: -0.034 local terms energy: -83.408020 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -16.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -253.665428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.665428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.665428 (E_RNA) where: Base-Base interactions energy: -177.641 where: short stacking energy: -62.049 Base-Backbone interact. energy: -0.782 local terms energy: -75.242266 where: bonds (distance) C4'-P energy: -9.572 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -14.792 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: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -230.258064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.258064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.258064 (E_RNA) where: Base-Base interactions energy: -153.292 where: short stacking energy: -64.876 Base-Backbone interact. energy: -0.609 local terms energy: -76.356430 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -7.585 tors. eta vs tors. theta energy: -18.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -210.263581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.263581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.263581 (E_RNA) where: Base-Base interactions energy: -133.740 where: short stacking energy: -45.376 Base-Backbone interact. energy: 0.441 local terms energy: -76.964391 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -13.453 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -13.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -211.928371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.928371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.928371 (E_RNA) where: Base-Base interactions energy: -141.195 where: short stacking energy: -57.450 Base-Backbone interact. energy: -0.049 local terms energy: -70.684486 where: bonds (distance) C4'-P energy: -10.755 bonds (distance) P-C4' energy: -14.016 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -15.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -106.718465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.718465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.718465 (E_RNA) where: Base-Base interactions energy: -53.725 where: short stacking energy: -32.569 Base-Backbone interact. energy: -0.105 local terms energy: -52.887942 where: bonds (distance) C4'-P energy: -8.426 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: -5.708 tors. eta vs tors. theta energy: -7.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -104.233512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.233512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.233512 (E_RNA) where: Base-Base interactions energy: -45.118 where: short stacking energy: -34.110 Base-Backbone interact. energy: -0.659 local terms energy: -58.456377 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -0.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -95.786472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.786472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.786472 (E_RNA) where: Base-Base interactions energy: -31.318 where: short stacking energy: -26.331 Base-Backbone interact. energy: -0.061 local terms energy: -64.407249 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -5.477 tors. eta vs tors. theta energy: -6.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -79.129308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.129308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.129308 (E_RNA) where: Base-Base interactions energy: -23.371 where: short stacking energy: -20.598 Base-Backbone interact. energy: -0.212 local terms energy: -55.546017 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -12.015 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -2.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -272.607411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.607411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.607411 (E_RNA) where: Base-Base interactions energy: -187.196 where: short stacking energy: -67.000 Base-Backbone interact. energy: -0.983 local terms energy: -84.427952 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -18.098 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: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -259.734773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.734773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.734773 (E_RNA) where: Base-Base interactions energy: -184.426 where: short stacking energy: -60.715 Base-Backbone interact. energy: 0.404 local terms energy: -75.713430 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -11.800 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -17.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -273.701812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.701812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.701812 (E_RNA) where: Base-Base interactions energy: -188.003 where: short stacking energy: -63.250 Base-Backbone interact. energy: 0.252 local terms energy: -85.950117 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -18.424 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: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -212.587884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.587884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.587884 (E_RNA) where: Base-Base interactions energy: -140.601 where: short stacking energy: -61.522 Base-Backbone interact. energy: -0.327 local terms energy: -71.659592 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -13.039 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -14.382 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: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -213.253559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.253559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.253559 (E_RNA) where: Base-Base interactions energy: -127.457 where: short stacking energy: -57.906 Base-Backbone interact. energy: -0.633 local terms energy: -85.163666 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -19.848 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: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -214.027113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.027113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.027113 (E_RNA) where: Base-Base interactions energy: -142.329 where: short stacking energy: -49.944 Base-Backbone interact. energy: -0.050 local terms energy: -71.648660 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -11.276 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: 177 Temperature: 1.200000 Total energy: -114.095245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.095245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.095245 (E_RNA) where: Base-Base interactions energy: -50.498 where: short stacking energy: -26.478 Base-Backbone interact. energy: 1.509 local terms energy: -65.106246 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -5.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -94.310475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.310475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.310475 (E_RNA) where: Base-Base interactions energy: -37.698 where: short stacking energy: -28.828 Base-Backbone interact. energy: -0.336 local terms energy: -56.276597 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -11.822 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -4.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -84.028401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.028401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.028401 (E_RNA) where: Base-Base interactions energy: -28.194 where: short stacking energy: -16.612 Base-Backbone interact. energy: -0.233 local terms energy: -55.601116 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -13.378 flat angles C4'-P-C4' energy: -12.618 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -0.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -84.443504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.443504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.443504 (E_RNA) where: Base-Base interactions energy: -35.232 where: short stacking energy: -25.808 Base-Backbone interact. energy: -0.154 local terms energy: -49.058245 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -13.646 flat angles C4'-P-C4' energy: -13.338 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: 3.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -266.548706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.548706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.548706 (E_RNA) where: Base-Base interactions energy: -182.266 where: short stacking energy: -68.871 Base-Backbone interact. energy: -0.369 local terms energy: -83.913451 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -17.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -264.478907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.478907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.478907 (E_RNA) where: Base-Base interactions energy: -181.507 where: short stacking energy: -64.109 Base-Backbone interact. energy: -0.403 local terms energy: -82.568853 where: bonds (distance) C4'-P energy: -12.485 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -19.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -262.561385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.561385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.561385 (E_RNA) where: Base-Base interactions energy: -190.824 where: short stacking energy: -72.370 Base-Backbone interact. energy: -0.022 local terms energy: -71.715099 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -11.101 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -15.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -184.146679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.146679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.146679 (E_RNA) where: Base-Base interactions energy: -123.255 where: short stacking energy: -61.121 Base-Backbone interact. energy: -0.288 local terms energy: -60.603873 where: bonds (distance) C4'-P energy: -9.157 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -10.842 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -14.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -228.859123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.859123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.859123 (E_RNA) where: Base-Base interactions energy: -147.376 where: short stacking energy: -61.001 Base-Backbone interact. energy: -0.297 local terms energy: -81.186122 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -7.012 tors. eta vs tors. theta energy: -19.157 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: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -201.903637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.903637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.903637 (E_RNA) where: Base-Base interactions energy: -134.460 where: short stacking energy: -33.474 Base-Backbone interact. energy: -1.565 local terms energy: -65.877999 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -12.268 flat angles P-C4'-P energy: -12.864 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: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -98.661286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.661286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.661286 (E_RNA) where: Base-Base interactions energy: -41.275 where: short stacking energy: -31.647 Base-Backbone interact. energy: -0.398 local terms energy: -56.989266 where: bonds (distance) C4'-P energy: -10.977 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -1.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -87.833024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.833024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.833024 (E_RNA) where: Base-Base interactions energy: -25.021 where: short stacking energy: -14.020 Base-Backbone interact. energy: -0.210 local terms energy: -62.601997 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: 0.678 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: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -95.355060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.355060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.355060 (E_RNA) where: Base-Base interactions energy: -38.071 where: short stacking energy: -31.005 Base-Backbone interact. energy: 0.253 local terms energy: -57.537877 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -3.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -83.246928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.246928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.246928 (E_RNA) where: Base-Base interactions energy: -28.269 where: short stacking energy: -27.520 Base-Backbone interact. energy: -0.045 local terms energy: -54.932814 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -9.518 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -4.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -256.994984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.994984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.994984 (E_RNA) where: Base-Base interactions energy: -162.848 where: short stacking energy: -61.619 Base-Backbone interact. energy: -0.301 local terms energy: -93.846494 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -21.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -276.178710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.178710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.178710 (E_RNA) where: Base-Base interactions energy: -200.497 where: short stacking energy: -66.918 Base-Backbone interact. energy: -0.081 local terms energy: -75.600685 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -12.020 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -18.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -266.193356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.193356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.193356 (E_RNA) where: Base-Base interactions energy: -187.655 where: short stacking energy: -60.917 Base-Backbone interact. energy: -0.883 local terms energy: -77.654943 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -6.651 tors. eta vs tors. theta energy: -19.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -213.104441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.104441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.104441 (E_RNA) where: Base-Base interactions energy: -139.226 where: short stacking energy: -53.010 Base-Backbone interact. energy: 0.291 local terms energy: -74.169397 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -14.007 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: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -182.908822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.908822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.908822 (E_RNA) where: Base-Base interactions energy: -113.425 where: short stacking energy: -49.049 Base-Backbone interact. energy: -0.290 local terms energy: -69.194221 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -11.901 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -14.290 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: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -213.743849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.743849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.743849 (E_RNA) where: Base-Base interactions energy: -138.622 where: short stacking energy: -49.720 Base-Backbone interact. energy: -0.228 local terms energy: -74.893959 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -12.865 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -14.696 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: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -111.921627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.921627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.921627 (E_RNA) where: Base-Base interactions energy: -56.982 where: short stacking energy: -14.395 Base-Backbone interact. energy: -0.191 local terms energy: -54.748165 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -13.331 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: 0.547 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: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -91.272138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.272138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.272138 (E_RNA) where: Base-Base interactions energy: -39.604 where: short stacking energy: -31.905 Base-Backbone interact. energy: 0.188 local terms energy: -51.856200 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -10.989 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -0.972 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: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -96.774054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.774054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.774054 (E_RNA) where: Base-Base interactions energy: -39.386 where: short stacking energy: -21.369 Base-Backbone interact. energy: 0.458 local terms energy: -57.845822 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -12.208 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -1.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -82.648009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.648009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.648009 (E_RNA) where: Base-Base interactions energy: -39.521 where: short stacking energy: -24.887 Base-Backbone interact. energy: 0.812 local terms energy: -43.939578 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -8.382 flat angles P-C4'-P energy: -4.672 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: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -284.258869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.258869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.258869 (E_RNA) where: Base-Base interactions energy: -201.989 where: short stacking energy: -72.843 Base-Backbone interact. energy: -0.004 local terms energy: -82.265801 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -18.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -251.069975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.069975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.069975 (E_RNA) where: Base-Base interactions energy: -172.538 where: short stacking energy: -64.277 Base-Backbone interact. energy: -0.256 local terms energy: -78.275663 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -16.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -238.715973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.715973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.715973 (E_RNA) where: Base-Base interactions energy: -160.499 where: short stacking energy: -60.029 Base-Backbone interact. energy: -0.012 local terms energy: -78.205823 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -15.692 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: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -254.984652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.984652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.984652 (E_RNA) where: Base-Base interactions energy: -168.945 where: short stacking energy: -65.140 Base-Backbone interact. energy: -0.450 local terms energy: -85.590312 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -18.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -222.671508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.671508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.671508 (E_RNA) where: Base-Base interactions energy: -146.642 where: short stacking energy: -61.927 Base-Backbone interact. energy: 2.212 local terms energy: -78.241619 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -12.885 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -16.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -176.450508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.450508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.450508 (E_RNA) where: Base-Base interactions energy: -103.254 where: short stacking energy: -43.312 Base-Backbone interact. energy: -0.218 local terms energy: -72.978176 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -10.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -111.984357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.984357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.984357 (E_RNA) where: Base-Base interactions energy: -60.857 where: short stacking energy: -22.756 Base-Backbone interact. energy: -0.142 local terms energy: -50.985532 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -13.015 flat angles P-C4'-P energy: -6.474 tors. eta vs tors. theta energy: -1.676 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: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -95.457540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.457540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.457540 (E_RNA) where: Base-Base interactions energy: -40.697 where: short stacking energy: -35.311 Base-Backbone interact. energy: 1.306 local terms energy: -56.066360 where: bonds (distance) C4'-P energy: -10.494 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -4.408 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: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -91.946498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.946498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.946498 (E_RNA) where: Base-Base interactions energy: -40.538 where: short stacking energy: -30.208 Base-Backbone interact. energy: -0.183 local terms energy: -51.225745 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -9.639 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -0.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -95.278207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.278207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.278207 (E_RNA) where: Base-Base interactions energy: -35.864 where: short stacking energy: -25.592 Base-Backbone interact. energy: 1.887 local terms energy: -61.301206 where: bonds (distance) C4'-P energy: -12.300 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -4.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -288.739667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.739667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.739667 (E_RNA) where: Base-Base interactions energy: -200.997 where: short stacking energy: -71.046 Base-Backbone interact. energy: -0.010 local terms energy: -87.732520 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -20.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -257.510535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.510535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.510535 (E_RNA) where: Base-Base interactions energy: -174.598 where: short stacking energy: -67.307 Base-Backbone interact. energy: 0.135 local terms energy: -83.047348 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -13.925 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -24.472 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: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -245.699048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.699048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.699048 (E_RNA) where: Base-Base interactions energy: -164.230 where: short stacking energy: -68.438 Base-Backbone interact. energy: -0.001 local terms energy: -81.468284 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -21.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -237.570738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.570738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.570738 (E_RNA) where: Base-Base interactions energy: -155.247 where: short stacking energy: -67.925 Base-Backbone interact. energy: -0.245 local terms energy: -82.078698 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -18.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -250.759886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.759886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.759886 (E_RNA) where: Base-Base interactions energy: -176.396 where: short stacking energy: -62.400 Base-Backbone interact. energy: 0.941 local terms energy: -75.304829 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -14.707 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -7.003 tors. eta vs tors. theta energy: -16.999 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: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -176.421290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.421290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.421290 (E_RNA) where: Base-Base interactions energy: -113.920 where: short stacking energy: -44.895 Base-Backbone interact. energy: 1.447 local terms energy: -63.948611 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -6.403 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: 181 Temperature: 1.200000 Total energy: -96.548892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.548892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.548892 (E_RNA) where: Base-Base interactions energy: -35.228 where: short stacking energy: -26.449 Base-Backbone interact. energy: -2.102 local terms energy: -59.219496 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: 3.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -107.683477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.683477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.683477 (E_RNA) where: Base-Base interactions energy: -47.062 where: short stacking energy: -23.728 Base-Backbone interact. energy: 0.260 local terms energy: -60.881742 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: 1.066 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: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -115.702806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.702806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.702806 (E_RNA) where: Base-Base interactions energy: -54.541 where: short stacking energy: -40.176 Base-Backbone interact. energy: -0.241 local terms energy: -60.920813 where: bonds (distance) C4'-P energy: -11.098 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -7.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -87.399943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.399943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.399943 (E_RNA) where: Base-Base interactions energy: -48.274 where: short stacking energy: -16.879 Base-Backbone interact. energy: -0.458 local terms energy: -38.668237 where: bonds (distance) C4'-P energy: -9.370 bonds (distance) P-C4' energy: -14.165 flat angles C4'-P-C4' energy: -9.794 flat angles P-C4'-P energy: -6.758 tors. eta vs tors. theta energy: 1.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -279.753281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.753281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.753281 (E_RNA) where: Base-Base interactions energy: -200.561 where: short stacking energy: -71.233 Base-Backbone interact. energy: -0.023 local terms energy: -79.168815 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -12.056 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: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -265.137839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.137839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.137839 (E_RNA) where: Base-Base interactions energy: -179.966 where: short stacking energy: -58.213 Base-Backbone interact. energy: -0.131 local terms energy: -85.040914 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -18.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -239.359997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.359997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.359997 (E_RNA) where: Base-Base interactions energy: -148.998 where: short stacking energy: -69.213 Base-Backbone interact. energy: 0.202 local terms energy: -90.563907 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -22.027 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: 182 Temperature: 1.050000 Total energy: -236.998113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.998113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.998113 (E_RNA) where: Base-Base interactions energy: -158.920 where: short stacking energy: -70.370 Base-Backbone interact. energy: -0.046 local terms energy: -78.031743 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -23.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -246.079564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.079564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.079564 (E_RNA) where: Base-Base interactions energy: -178.747 where: short stacking energy: -69.978 Base-Backbone interact. energy: -0.123 local terms energy: -67.209477 where: bonds (distance) C4'-P energy: -9.407 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -13.890 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: 182 Temperature: 1.150000 Total energy: -179.907266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.907266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.907266 (E_RNA) where: Base-Base interactions energy: -109.594 where: short stacking energy: -35.549 Base-Backbone interact. energy: -1.198 local terms energy: -69.115527 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -11.817 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -10.523 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: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -94.440842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.440842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.440842 (E_RNA) where: Base-Base interactions energy: -35.740 where: short stacking energy: -21.479 Base-Backbone interact. energy: -0.148 local terms energy: -58.553069 where: bonds (distance) C4'-P energy: -12.433 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -3.337 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: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -130.369459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.369459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.369459 (E_RNA) where: Base-Base interactions energy: -56.372 where: short stacking energy: -24.343 Base-Backbone interact. energy: -0.149 local terms energy: -73.849128 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -11.336 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: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -91.292135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.292135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.292135 (E_RNA) where: Base-Base interactions energy: -27.353 where: short stacking energy: -27.353 Base-Backbone interact. energy: -0.156 local terms energy: -63.783433 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -9.293 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: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -86.363676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.363676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.363676 (E_RNA) where: Base-Base interactions energy: -25.506 where: short stacking energy: -23.420 Base-Backbone interact. energy: 0.480 local terms energy: -61.336989 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -12.374 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -8.127 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: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -276.732472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.732472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.732472 (E_RNA) where: Base-Base interactions energy: -196.653 where: short stacking energy: -71.838 Base-Backbone interact. energy: 1.467 local terms energy: -81.546476 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -18.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -257.252031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.252031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.252031 (E_RNA) where: Base-Base interactions energy: -182.145 where: short stacking energy: -60.038 Base-Backbone interact. energy: -0.059 local terms energy: -75.048604 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -14.148 flat angles P-C4'-P energy: -11.640 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: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -231.070435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.070435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.070435 (E_RNA) where: Base-Base interactions energy: -150.114 where: short stacking energy: -61.595 Base-Backbone interact. energy: -0.434 local terms energy: -80.523026 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -6.241 tors. eta vs tors. theta energy: -24.687 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: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -233.296039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.296039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.296039 (E_RNA) where: Base-Base interactions energy: -160.704 where: short stacking energy: -53.116 Base-Backbone interact. energy: -0.272 local terms energy: -72.320420 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -5.916 tors. eta vs tors. theta energy: -15.706 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: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -214.853115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.853115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.853115 (E_RNA) where: Base-Base interactions energy: -139.639 where: short stacking energy: -57.632 Base-Backbone interact. energy: 3.341 local terms energy: -78.555009 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -13.914 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: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -188.438464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.438464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.438464 (E_RNA) where: Base-Base interactions energy: -116.643 where: short stacking energy: -48.415 Base-Backbone interact. energy: -0.153 local terms energy: -71.642682 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -11.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -102.602869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.602869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.602869 (E_RNA) where: Base-Base interactions energy: -42.852 where: short stacking energy: -28.218 Base-Backbone interact. energy: -0.743 local terms energy: -59.008027 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -1.132 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: 183 Temperature: 1.250000 Total energy: -91.809659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.809659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.809659 (E_RNA) where: Base-Base interactions energy: -34.155 where: short stacking energy: -25.187 Base-Backbone interact. energy: -0.218 local terms energy: -57.436135 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -11.611 flat angles P-C4'-P energy: -7.626 tors. eta vs tors. theta energy: -5.774 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: 9, replica: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -94.809732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.809732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.809732 (E_RNA) where: Base-Base interactions energy: -37.148 where: short stacking energy: -20.479 Base-Backbone interact. energy: -0.146 local terms energy: -57.516137 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -13.820 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -2.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -90.290618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.290618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.290618 (E_RNA) where: Base-Base interactions energy: -44.948 where: short stacking energy: -23.856 Base-Backbone interact. energy: -0.514 local terms energy: -44.828243 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -12.604 flat angles P-C4'-P energy: -3.467 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: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -282.141210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.141210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.141210 (E_RNA) where: Base-Base interactions energy: -198.190 where: short stacking energy: -69.910 Base-Backbone interact. energy: -0.008 local terms energy: -83.943166 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -20.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -255.881020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.881020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.881020 (E_RNA) where: Base-Base interactions energy: -170.566 where: short stacking energy: -59.176 Base-Backbone interact. energy: -0.268 local terms energy: -85.047072 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -19.841 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: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -235.972338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.972338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.972338 (E_RNA) where: Base-Base interactions energy: -154.597 where: short stacking energy: -54.584 Base-Backbone interact. energy: 0.658 local terms energy: -82.032402 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -17.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -214.614698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.614698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.614698 (E_RNA) where: Base-Base interactions energy: -149.203 where: short stacking energy: -47.955 Base-Backbone interact. energy: -0.731 local terms energy: -64.680537 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -12.281 flat angles C4'-P-C4' energy: -12.631 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -13.135 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: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -210.530498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.530498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.530498 (E_RNA) where: Base-Base interactions energy: -134.183 where: short stacking energy: -53.163 Base-Backbone interact. energy: -0.489 local terms energy: -75.858713 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -13.433 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: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -180.546209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.546209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.546209 (E_RNA) where: Base-Base interactions energy: -117.672 where: short stacking energy: -41.988 Base-Backbone interact. energy: -0.107 local terms energy: -62.767480 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -12.180 flat angles P-C4'-P energy: -6.047 tors. eta vs tors. theta energy: -11.626 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: 184 Temperature: 1.200000 Total energy: -106.585381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.585381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.585381 (E_RNA) where: Base-Base interactions energy: -40.875 where: short stacking energy: -31.549 Base-Backbone interact. energy: -0.092 local terms energy: -65.618548 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -9.176 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -5.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -117.804497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.804497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.804497 (E_RNA) where: Base-Base interactions energy: -59.556 where: short stacking energy: -39.506 Base-Backbone interact. energy: -1.536 local terms energy: -56.712487 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -9.860 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -5.265 tors. eta vs tors. theta energy: -9.238 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: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -86.279909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.279909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.279909 (E_RNA) where: Base-Base interactions energy: -32.992 where: short stacking energy: -22.670 Base-Backbone interact. energy: -0.182 local terms energy: -53.105987 where: bonds (distance) C4'-P energy: -11.316 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -6.643 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: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -78.915769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.915769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.915769 (E_RNA) where: Base-Base interactions energy: -35.505 where: short stacking energy: -16.113 Base-Backbone interact. energy: -0.222 local terms energy: -43.189415 where: bonds (distance) C4'-P energy: -10.657 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -5.991 flat angles P-C4'-P energy: -12.354 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: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -274.421657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.421657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.421657 (E_RNA) where: Base-Base interactions energy: -189.200 where: short stacking energy: -75.481 Base-Backbone interact. energy: -0.003 local terms energy: -85.218316 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -13.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -268.186586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.186586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.186586 (E_RNA) where: Base-Base interactions energy: -189.527 where: short stacking energy: -64.951 Base-Backbone interact. energy: -0.920 local terms energy: -77.739068 where: bonds (distance) C4'-P energy: -11.460 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -12.859 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -19.395 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: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -247.898315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.898315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.898315 (E_RNA) where: Base-Base interactions energy: -160.188 where: short stacking energy: -53.007 Base-Backbone interact. energy: -0.162 local terms energy: -87.548038 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -20.701 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: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -225.499687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.499687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.499687 (E_RNA) where: Base-Base interactions energy: -152.303 where: short stacking energy: -61.426 Base-Backbone interact. energy: -0.214 local terms energy: -72.983461 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -12.721 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -18.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -192.722368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.722368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.722368 (E_RNA) where: Base-Base interactions energy: -119.324 where: short stacking energy: -59.360 Base-Backbone interact. energy: -0.063 local terms energy: -73.335217 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -20.162 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: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -190.457278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.457278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.457278 (E_RNA) where: Base-Base interactions energy: -115.406 where: short stacking energy: -41.462 Base-Backbone interact. energy: -1.230 local terms energy: -73.821143 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -14.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -104.069750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.069750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.069750 (E_RNA) where: Base-Base interactions energy: -36.807 where: short stacking energy: -30.580 Base-Backbone interact. energy: 0.475 local terms energy: -67.737851 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: -4.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -101.873716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.873716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.873716 (E_RNA) where: Base-Base interactions energy: -38.636 where: short stacking energy: -38.551 Base-Backbone interact. energy: -0.346 local terms energy: -62.892500 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -8.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -95.897861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.897861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.897861 (E_RNA) where: Base-Base interactions energy: -40.720 where: short stacking energy: -29.348 Base-Backbone interact. energy: -1.461 local terms energy: -53.716632 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -5.589 tors. eta vs tors. theta energy: 1.532 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: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -82.993057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.993057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.993057 (E_RNA) where: Base-Base interactions energy: -31.825 where: short stacking energy: -27.066 Base-Backbone interact. energy: -0.208 local terms energy: -50.960705 where: bonds (distance) C4'-P energy: -9.462 bonds (distance) P-C4' energy: -12.022 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -4.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -254.521928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.521928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.521928 (E_RNA) where: Base-Base interactions energy: -169.380 where: short stacking energy: -54.831 Base-Backbone interact. energy: -1.311 local terms energy: -83.830403 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -18.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -280.503078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.503078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.503078 (E_RNA) where: Base-Base interactions energy: -194.237 where: short stacking energy: -74.475 Base-Backbone interact. energy: -0.760 local terms energy: -85.505990 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -19.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -249.156405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.156405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.156405 (E_RNA) where: Base-Base interactions energy: -157.540 where: short stacking energy: -73.110 Base-Backbone interact. energy: -0.099 local terms energy: -91.517021 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -24.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -231.429398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.429398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.429398 (E_RNA) where: Base-Base interactions energy: -144.198 where: short stacking energy: -58.792 Base-Backbone interact. energy: -0.108 local terms energy: -87.122890 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -22.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -195.893172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.893172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.893172 (E_RNA) where: Base-Base interactions energy: -125.179 where: short stacking energy: -56.281 Base-Backbone interact. energy: -0.274 local terms energy: -70.439524 where: bonds (distance) C4'-P energy: -7.687 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -12.240 flat angles P-C4'-P energy: -13.633 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: 6, replica: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -165.171541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.171541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.171541 (E_RNA) where: Base-Base interactions energy: -102.289 where: short stacking energy: -45.017 Base-Backbone interact. energy: -0.096 local terms energy: -62.787447 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -13.823 flat angles P-C4'-P energy: -6.964 tors. eta vs tors. theta energy: -10.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -96.674073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.674073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.674073 (E_RNA) where: Base-Base interactions energy: -36.931 where: short stacking energy: -35.606 Base-Backbone interact. energy: -0.057 local terms energy: -59.686118 where: bonds (distance) C4'-P energy: -11.801 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -14.088 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -7.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -121.319814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.319814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.319814 (E_RNA) where: Base-Base interactions energy: -63.521 where: short stacking energy: -25.498 Base-Backbone interact. energy: -0.328 local terms energy: -57.470867 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -14.055 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -2.849 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: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -88.908645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.908645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.908645 (E_RNA) where: Base-Base interactions energy: -33.797 where: short stacking energy: -28.660 Base-Backbone interact. energy: 0.396 local terms energy: -55.507509 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -12.437 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -1.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -89.866972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.866972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.866972 (E_RNA) where: Base-Base interactions energy: -35.643 where: short stacking energy: -28.328 Base-Backbone interact. energy: -0.516 local terms energy: -53.707679 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -6.444 flat angles P-C4'-P energy: -5.731 tors. eta vs tors. theta energy: -7.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -258.002977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.002977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.002977 (E_RNA) where: Base-Base interactions energy: -172.005 where: short stacking energy: -63.884 Base-Backbone interact. energy: -0.289 local terms energy: -85.709205 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -17.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -272.521954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.521954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.521954 (E_RNA) where: Base-Base interactions energy: -192.111 where: short stacking energy: -62.578 Base-Backbone interact. energy: -0.035 local terms energy: -80.375982 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -15.434 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: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -254.696494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.696494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.696494 (E_RNA) where: Base-Base interactions energy: -168.366 where: short stacking energy: -72.982 Base-Backbone interact. energy: -0.075 local terms energy: -86.255454 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -22.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -216.807623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.807623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.807623 (E_RNA) where: Base-Base interactions energy: -140.896 where: short stacking energy: -56.828 Base-Backbone interact. energy: -0.025 local terms energy: -75.886842 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -16.334 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: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -221.862842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.862842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.862842 (E_RNA) where: Base-Base interactions energy: -149.909 where: short stacking energy: -64.057 Base-Backbone interact. energy: -0.066 local terms energy: -71.887655 where: bonds (distance) C4'-P energy: -11.469 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -15.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -123.002422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.002422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.002422 (E_RNA) where: Base-Base interactions energy: -57.437 where: short stacking energy: -26.173 Base-Backbone interact. energy: -0.481 local terms energy: -65.083548 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -1.955 tors. eta vs tors. theta energy: -8.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -184.689436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.689436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.689436 (E_RNA) where: Base-Base interactions energy: -120.190 where: short stacking energy: -45.985 Base-Backbone interact. energy: -0.292 local terms energy: -64.207203 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -11.114 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: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -139.469770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.469770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.469770 (E_RNA) where: Base-Base interactions energy: -82.029 where: short stacking energy: -30.166 Base-Backbone interact. energy: -0.441 local terms energy: -56.999678 where: bonds (distance) C4'-P energy: -12.888 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -13.757 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -4.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -94.372258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.372258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.372258 (E_RNA) where: Base-Base interactions energy: -41.876 where: short stacking energy: -17.953 Base-Backbone interact. energy: -0.458 local terms energy: -52.038839 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -11.866 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: 0.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -89.549739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.549739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.549739 (E_RNA) where: Base-Base interactions energy: -39.213 where: short stacking energy: -21.894 Base-Backbone interact. energy: -0.334 local terms energy: -50.001889 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -9.177 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: -3.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -286.729524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.729524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.729524 (E_RNA) where: Base-Base interactions energy: -200.309 where: short stacking energy: -78.972 Base-Backbone interact. energy: -0.006 local terms energy: -86.414613 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -18.520 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: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -259.209002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.209002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.209002 (E_RNA) where: Base-Base interactions energy: -179.024 where: short stacking energy: -63.046 Base-Backbone interact. energy: -1.000 local terms energy: -79.184959 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -17.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -225.353505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.353505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.353505 (E_RNA) where: Base-Base interactions energy: -145.886 where: short stacking energy: -63.583 Base-Backbone interact. energy: 0.083 local terms energy: -79.550621 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -13.206 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -15.969 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: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -218.427357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.427357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.427357 (E_RNA) where: Base-Base interactions energy: -131.206 where: short stacking energy: -58.388 Base-Backbone interact. energy: -0.787 local terms energy: -86.434190 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -18.364 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: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -230.949764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.949764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.949764 (E_RNA) where: Base-Base interactions energy: -149.465 where: short stacking energy: -70.064 Base-Backbone interact. energy: -0.212 local terms energy: -81.273087 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -18.857 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: 6, replica: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -136.209047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.209047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.209047 (E_RNA) where: Base-Base interactions energy: -73.023 where: short stacking energy: -28.084 Base-Backbone interact. energy: -0.147 local terms energy: -63.039621 where: bonds (distance) C4'-P energy: -11.460 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -10.362 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: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -188.243116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.243116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.243116 (E_RNA) where: Base-Base interactions energy: -110.171 where: short stacking energy: -50.260 Base-Backbone interact. energy: 0.473 local terms energy: -78.545587 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -14.224 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: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -96.172113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.172113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.172113 (E_RNA) where: Base-Base interactions energy: -37.373 where: short stacking energy: -25.291 Base-Backbone interact. energy: 1.572 local terms energy: -60.371284 where: bonds (distance) C4'-P energy: -12.279 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -2.635 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: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -88.373732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.373732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.373732 (E_RNA) where: Base-Base interactions energy: -29.339 where: short stacking energy: -29.130 Base-Backbone interact. energy: -0.085 local terms energy: -58.950053 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -9.204 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -3.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -87.284584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.284584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.284584 (E_RNA) where: Base-Base interactions energy: -42.763 where: short stacking energy: -17.243 Base-Backbone interact. energy: -0.976 local terms energy: -43.545294 where: bonds (distance) C4'-P energy: -8.886 bonds (distance) P-C4' energy: -14.611 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -6.274 tors. eta vs tors. theta energy: 3.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -271.210031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.210031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.210031 (E_RNA) where: Base-Base interactions energy: -186.023 where: short stacking energy: -58.596 Base-Backbone interact. energy: -0.056 local terms energy: -85.131696 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -18.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -255.027592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.027592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.027592 (E_RNA) where: Base-Base interactions energy: -174.181 where: short stacking energy: -64.744 Base-Backbone interact. energy: -0.134 local terms energy: -80.712612 where: bonds (distance) C4'-P energy: -11.761 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -17.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -241.718596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.718596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.718596 (E_RNA) where: Base-Base interactions energy: -156.931 where: short stacking energy: -67.400 Base-Backbone interact. energy: -0.096 local terms energy: -84.691543 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -19.839 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: 189 Temperature: 1.050000 Total energy: -232.219525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.219525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.219525 (E_RNA) where: Base-Base interactions energy: -156.990 where: short stacking energy: -44.563 Base-Backbone interact. energy: -0.706 local terms energy: -74.523138 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: -13.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -228.600873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.600873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.600873 (E_RNA) where: Base-Base interactions energy: -152.455 where: short stacking energy: -71.649 Base-Backbone interact. energy: 2.220 local terms energy: -78.366358 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -13.981 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -20.496 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: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -195.952083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.952083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.952083 (E_RNA) where: Base-Base interactions energy: -119.399 where: short stacking energy: -47.887 Base-Backbone interact. energy: -0.075 local terms energy: -76.478046 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -12.022 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -16.022 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: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -153.449698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.449698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.449698 (E_RNA) where: Base-Base interactions energy: -88.601 where: short stacking energy: -35.796 Base-Backbone interact. energy: -0.671 local terms energy: -64.177030 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -13.686 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -6.113 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: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -119.141019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.141019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.141019 (E_RNA) where: Base-Base interactions energy: -61.701 where: short stacking energy: -27.137 Base-Backbone interact. energy: -0.332 local terms energy: -57.108026 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -6.015 tors. eta vs tors. theta energy: -0.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -77.912434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.912434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.912434 (E_RNA) where: Base-Base interactions energy: -18.412 where: short stacking energy: -18.412 Base-Backbone interact. energy: -0.088 local terms energy: -59.411684 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -7.102 tors. eta vs tors. theta energy: -3.623 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: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -87.933906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.933906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.933906 (E_RNA) where: Base-Base interactions energy: -26.902 where: short stacking energy: -18.715 Base-Backbone interact. energy: -0.169 local terms energy: -60.862750 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -7.262 tors. eta vs tors. theta energy: -4.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -275.970664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.970664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.970664 (E_RNA) where: Base-Base interactions energy: -184.964 where: short stacking energy: -68.352 Base-Backbone interact. energy: -0.093 local terms energy: -90.913327 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -20.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -255.515772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.515772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.515772 (E_RNA) where: Base-Base interactions energy: -173.807 where: short stacking energy: -59.587 Base-Backbone interact. energy: -0.256 local terms energy: -81.452662 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -17.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -230.225674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.225674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.225674 (E_RNA) where: Base-Base interactions energy: -148.204 where: short stacking energy: -64.365 Base-Backbone interact. energy: 2.534 local terms energy: -84.554989 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -18.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -235.340809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.340809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.340809 (E_RNA) where: Base-Base interactions energy: -153.264 where: short stacking energy: -61.835 Base-Backbone interact. energy: -0.033 local terms energy: -82.043499 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -15.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -231.734702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.734702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.734702 (E_RNA) where: Base-Base interactions energy: -155.883 where: short stacking energy: -57.431 Base-Backbone interact. energy: -0.531 local terms energy: -75.320961 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -14.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -177.166915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.166915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.166915 (E_RNA) where: Base-Base interactions energy: -107.456 where: short stacking energy: -50.509 Base-Backbone interact. energy: -0.095 local terms energy: -69.615379 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -9.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -123.059518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.059518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.059518 (E_RNA) where: Base-Base interactions energy: -68.115 where: short stacking energy: -29.990 Base-Backbone interact. energy: -0.889 local terms energy: -54.055086 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -5.780 tors. eta vs tors. theta energy: -1.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -95.363570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.363570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.363570 (E_RNA) where: Base-Base interactions energy: -43.512 where: short stacking energy: -20.138 Base-Backbone interact. energy: -0.831 local terms energy: -51.020434 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -13.120 flat angles P-C4'-P energy: -4.607 tors. eta vs tors. theta energy: 0.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -86.183624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.183624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.183624 (E_RNA) where: Base-Base interactions energy: -33.630 where: short stacking energy: -25.693 Base-Backbone interact. energy: -0.401 local terms energy: -52.152101 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -13.437 flat angles C4'-P-C4' energy: -11.403 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -0.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -79.939741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.939741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.939741 (E_RNA) where: Base-Base interactions energy: -26.645 where: short stacking energy: -24.033 Base-Backbone interact. energy: -0.989 local terms energy: -52.305694 where: bonds (distance) C4'-P energy: -12.520 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -1.804 tors. eta vs tors. theta energy: -1.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -273.468444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.468444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.468444 (E_RNA) where: Base-Base interactions energy: -195.225 where: short stacking energy: -76.593 Base-Backbone interact. energy: 0.265 local terms energy: -78.508238 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -11.671 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -18.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -254.667783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.667783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.667783 (E_RNA) where: Base-Base interactions energy: -175.991 where: short stacking energy: -59.069 Base-Backbone interact. energy: -0.480 local terms energy: -78.197519 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -13.595 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: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -234.354514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.354514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.354514 (E_RNA) where: Base-Base interactions energy: -146.138 where: short stacking energy: -63.648 Base-Backbone interact. energy: 0.725 local terms energy: -88.941977 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -24.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -226.146581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.146581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.146581 (E_RNA) where: Base-Base interactions energy: -147.865 where: short stacking energy: -53.937 Base-Backbone interact. energy: -0.634 local terms energy: -77.647886 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -20.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -191.704938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.704938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.704938 (E_RNA) where: Base-Base interactions energy: -124.832 where: short stacking energy: -44.548 Base-Backbone interact. energy: 0.237 local terms energy: -67.109977 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -13.282 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -6.734 tors. eta vs tors. theta energy: -10.924 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: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -102.107877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.107877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.107877 (E_RNA) where: Base-Base interactions energy: -51.321 where: short stacking energy: -28.962 Base-Backbone interact. energy: -0.936 local terms energy: -49.849936 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -12.053 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: 1.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -151.286290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.286290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.286290 (E_RNA) where: Base-Base interactions energy: -96.165 where: short stacking energy: -30.471 Base-Backbone interact. energy: -0.292 local terms energy: -54.829032 where: bonds (distance) C4'-P energy: -11.564 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -2.316 tors. eta vs tors. theta energy: -8.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -83.228306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.228306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.228306 (E_RNA) where: Base-Base interactions energy: -27.026 where: short stacking energy: -25.346 Base-Backbone interact. energy: -0.440 local terms energy: -55.761381 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -7.270 flat angles P-C4'-P energy: -11.431 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: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -84.996290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.996290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.996290 (E_RNA) where: Base-Base interactions energy: -23.375 where: short stacking energy: -15.828 Base-Backbone interact. energy: -0.257 local terms energy: -61.364219 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -13.496 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: 1.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -88.672180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.672180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.672180 (E_RNA) where: Base-Base interactions energy: -33.927 where: short stacking energy: -22.212 Base-Backbone interact. energy: -0.513 local terms energy: -54.232116 where: bonds (distance) C4'-P energy: -9.178 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -11.165 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: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -266.093984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.093984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.093984 (E_RNA) where: Base-Base interactions energy: -183.507 where: short stacking energy: -67.347 Base-Backbone interact. energy: -0.151 local terms energy: -82.436441 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -12.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -280.145531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.145531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.145531 (E_RNA) where: Base-Base interactions energy: -202.492 where: short stacking energy: -73.738 Base-Backbone interact. energy: 1.901 local terms energy: -79.555393 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -19.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -229.933902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.933902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.933902 (E_RNA) where: Base-Base interactions energy: -150.183 where: short stacking energy: -58.455 Base-Backbone interact. energy: -0.603 local terms energy: -79.147789 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -17.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -227.969992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.969992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.969992 (E_RNA) where: Base-Base interactions energy: -149.689 where: short stacking energy: -53.599 Base-Backbone interact. energy: -0.589 local terms energy: -77.691496 where: bonds (distance) C4'-P energy: -11.825 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -17.230 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: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -191.651474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.651474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.651474 (E_RNA) where: Base-Base interactions energy: -117.768 where: short stacking energy: -43.051 Base-Backbone interact. energy: -0.130 local terms energy: -73.753279 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -10.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -109.166907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.166907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.166907 (E_RNA) where: Base-Base interactions energy: -46.024 where: short stacking energy: -37.101 Base-Backbone interact. energy: -0.006 local terms energy: -63.137042 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -5.933 tors. eta vs tors. theta energy: -6.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -167.281378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.281378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.281378 (E_RNA) where: Base-Base interactions energy: -107.852 where: short stacking energy: -42.958 Base-Backbone interact. energy: 0.893 local terms energy: -60.323051 where: bonds (distance) C4'-P energy: -11.030 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -7.813 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: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -84.289050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.289050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.289050 (E_RNA) where: Base-Base interactions energy: -28.311 where: short stacking energy: -18.521 Base-Backbone interact. energy: -0.407 local terms energy: -55.571940 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: 3.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -86.502687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.502687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.502687 (E_RNA) where: Base-Base interactions energy: -48.166 where: short stacking energy: -20.804 Base-Backbone interact. energy: -0.597 local terms energy: -37.738848 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -1.645 tors. eta vs tors. theta energy: 10.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -85.996812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.996812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.996812 (E_RNA) where: Base-Base interactions energy: -27.898 where: short stacking energy: -24.870 Base-Backbone interact. energy: -0.371 local terms energy: -57.728051 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -11.668 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -4.372 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: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -270.697338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.697338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.697338 (E_RNA) where: Base-Base interactions energy: -189.850 where: short stacking energy: -64.006 Base-Backbone interact. energy: 2.369 local terms energy: -83.216146 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -16.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -271.985403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.985403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.985403 (E_RNA) where: Base-Base interactions energy: -194.515 where: short stacking energy: -66.210 Base-Backbone interact. energy: 1.121 local terms energy: -78.591427 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -13.868 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -14.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -223.770292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.770292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.770292 (E_RNA) where: Base-Base interactions energy: -144.107 where: short stacking energy: -47.582 Base-Backbone interact. energy: -0.630 local terms energy: -79.033035 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -15.586 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: 193 Temperature: 1.050000 Total energy: -220.309166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.309166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.309166 (E_RNA) where: Base-Base interactions energy: -144.304 where: short stacking energy: -62.687 Base-Backbone interact. energy: -0.035 local terms energy: -75.970365 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -16.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -207.328051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.328051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.328051 (E_RNA) where: Base-Base interactions energy: -121.350 where: short stacking energy: -63.744 Base-Backbone interact. energy: -0.766 local terms energy: -85.212185 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -18.481 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: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -186.643441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.643441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.643441 (E_RNA) where: Base-Base interactions energy: -118.192 where: short stacking energy: -44.948 Base-Backbone interact. energy: -0.132 local terms energy: -68.319756 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -5.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -103.458310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.458310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.458310 (E_RNA) where: Base-Base interactions energy: -37.346 where: short stacking energy: -37.346 Base-Backbone interact. energy: -0.261 local terms energy: -65.851825 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -14.189 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -7.230 tors. eta vs tors. theta energy: -11.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -103.707769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.707769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.707769 (E_RNA) where: Base-Base interactions energy: -47.632 where: short stacking energy: -25.643 Base-Backbone interact. energy: -0.134 local terms energy: -55.942131 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -1.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -85.057435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.057435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.057435 (E_RNA) where: Base-Base interactions energy: -32.708 where: short stacking energy: -31.926 Base-Backbone interact. energy: 0.652 local terms energy: -53.001360 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -8.554 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -1.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -83.833194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.833194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.833194 (E_RNA) where: Base-Base interactions energy: -38.518 where: short stacking energy: -11.499 Base-Backbone interact. energy: -0.540 local terms energy: -44.774886 where: bonds (distance) C4'-P energy: -9.170 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: 5.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -274.089676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.089676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.089676 (E_RNA) where: Base-Base interactions energy: -190.742 where: short stacking energy: -66.629 Base-Backbone interact. energy: 0.539 local terms energy: -83.886897 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -20.680 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: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -268.345898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.345898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.345898 (E_RNA) where: Base-Base interactions energy: -193.043 where: short stacking energy: -63.691 Base-Backbone interact. energy: -1.755 local terms energy: -73.548256 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -16.038 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: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -208.244946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.244946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.244946 (E_RNA) where: Base-Base interactions energy: -139.281 where: short stacking energy: -52.315 Base-Backbone interact. energy: -0.053 local terms energy: -68.910976 where: bonds (distance) C4'-P energy: -12.913 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -8.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -222.211674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.211674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.211674 (E_RNA) where: Base-Base interactions energy: -142.136 where: short stacking energy: -60.704 Base-Backbone interact. energy: -0.920 local terms energy: -79.155681 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -16.007 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: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -230.522542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.522542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.522542 (E_RNA) where: Base-Base interactions energy: -149.295 where: short stacking energy: -47.939 Base-Backbone interact. energy: -0.720 local terms energy: -80.507589 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -16.952 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: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -191.289428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.289428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.289428 (E_RNA) where: Base-Base interactions energy: -117.621 where: short stacking energy: -46.921 Base-Backbone interact. energy: -0.459 local terms energy: -73.210101 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -10.547 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: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -129.473732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.473732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.473732 (E_RNA) where: Base-Base interactions energy: -74.266 where: short stacking energy: -36.960 Base-Backbone interact. energy: -1.592 local terms energy: -53.616120 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -11.176 flat angles P-C4'-P energy: -6.310 tors. eta vs tors. theta energy: -5.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -97.349131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.349131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.349131 (E_RNA) where: Base-Base interactions energy: -38.782 where: short stacking energy: -34.210 Base-Backbone interact. energy: -0.192 local terms energy: -58.374647 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -3.910 tors. eta vs tors. theta energy: -5.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -84.815731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.815731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.815731 (E_RNA) where: Base-Base interactions energy: -25.476 where: short stacking energy: -24.582 Base-Backbone interact. energy: -0.668 local terms energy: -58.671275 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -12.049 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -0.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -82.685599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.685599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.685599 (E_RNA) where: Base-Base interactions energy: -25.651 where: short stacking energy: -16.516 Base-Backbone interact. energy: -0.108 local terms energy: -56.925991 where: bonds (distance) C4'-P energy: -8.058 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -5.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -277.175642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.175642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.175642 (E_RNA) where: Base-Base interactions energy: -193.470 where: short stacking energy: -64.982 Base-Backbone interact. energy: -0.009 local terms energy: -83.696123 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -19.416 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: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -281.442958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.442958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.442958 (E_RNA) where: Base-Base interactions energy: -194.701 where: short stacking energy: -57.056 Base-Backbone interact. energy: -0.499 local terms energy: -86.243120 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -18.449 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: 195 Temperature: 1.000000 Total energy: -233.886078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.886078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.886078 (E_RNA) where: Base-Base interactions energy: -162.803 where: short stacking energy: -59.444 Base-Backbone interact. energy: -0.065 local terms energy: -71.018163 where: bonds (distance) C4'-P energy: -11.155 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -12.729 flat angles P-C4'-P energy: -8.956 tors. eta vs tors. theta energy: -20.065 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: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -214.972006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.972006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.972006 (E_RNA) where: Base-Base interactions energy: -145.837 where: short stacking energy: -61.397 Base-Backbone interact. energy: -1.335 local terms energy: -67.799325 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -13.207 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -8.447 tors. eta vs tors. theta energy: -14.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -227.498762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.498762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.498762 (E_RNA) where: Base-Base interactions energy: -148.703 where: short stacking energy: -56.733 Base-Backbone interact. energy: -0.129 local terms energy: -78.667313 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -15.101 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -16.382 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: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -211.113103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.113103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.113103 (E_RNA) where: Base-Base interactions energy: -135.187 where: short stacking energy: -62.134 Base-Backbone interact. energy: 0.555 local terms energy: -76.481083 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -12.400 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -18.348 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: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -126.597463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.597463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.597463 (E_RNA) where: Base-Base interactions energy: -66.833 where: short stacking energy: -37.083 Base-Backbone interact. energy: -0.640 local terms energy: -59.124864 where: bonds (distance) C4'-P energy: -12.432 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -2.315 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: 195 Temperature: 1.250000 Total energy: -88.354314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.354314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.354314 (E_RNA) where: Base-Base interactions energy: -37.191 where: short stacking energy: -23.980 Base-Backbone interact. energy: -0.177 local terms energy: -50.985884 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -8.204 flat angles P-C4'-P energy: -6.788 tors. eta vs tors. theta energy: -3.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -107.768314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.768314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.768314 (E_RNA) where: Base-Base interactions energy: -60.738 where: short stacking energy: -25.692 Base-Backbone interact. energy: -0.210 local terms energy: -46.820385 where: bonds (distance) C4'-P energy: -10.417 bonds (distance) P-C4' energy: -13.406 flat angles C4'-P-C4' energy: -11.874 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: 0.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -122.401017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.401017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.401017 (E_RNA) where: Base-Base interactions energy: -65.609 where: short stacking energy: -26.139 Base-Backbone interact. energy: -0.044 local terms energy: -56.747678 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -10.597 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -5.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -279.169108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.169108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.169108 (E_RNA) where: Base-Base interactions energy: -194.783 where: short stacking energy: -72.147 Base-Backbone interact. energy: 1.297 local terms energy: -85.682578 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -21.165 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: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -282.041459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.041459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.041459 (E_RNA) where: Base-Base interactions energy: -202.636 where: short stacking energy: -59.923 Base-Backbone interact. energy: -0.436 local terms energy: -78.969031 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -17.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -223.150500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.150500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.150500 (E_RNA) where: Base-Base interactions energy: -153.003 where: short stacking energy: -64.348 Base-Backbone interact. energy: -0.016 local terms energy: -70.130753 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -14.088 flat angles P-C4'-P energy: -6.926 tors. eta vs tors. theta energy: -15.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -222.303535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.303535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.303535 (E_RNA) where: Base-Base interactions energy: -145.235 where: short stacking energy: -49.032 Base-Backbone interact. energy: -0.115 local terms energy: -76.953861 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -12.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -213.036346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.036346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.036346 (E_RNA) where: Base-Base interactions energy: -137.349 where: short stacking energy: -52.924 Base-Backbone interact. energy: -0.275 local terms energy: -75.412398 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -12.148 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -14.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -230.228797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.228797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.228797 (E_RNA) where: Base-Base interactions energy: -144.031 where: short stacking energy: -71.200 Base-Backbone interact. energy: -0.052 local terms energy: -86.146117 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -21.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -97.070479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.070479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.070479 (E_RNA) where: Base-Base interactions energy: -47.112 where: short stacking energy: -29.807 Base-Backbone interact. energy: -0.336 local terms energy: -49.622621 where: bonds (distance) C4'-P energy: -12.453 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -7.511 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -4.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -93.325175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.325175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.325175 (E_RNA) where: Base-Base interactions energy: -37.777 where: short stacking energy: -21.655 Base-Backbone interact. energy: -0.187 local terms energy: -55.361231 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -3.615 tors. eta vs tors. theta energy: -1.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -83.409782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.409782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.409782 (E_RNA) where: Base-Base interactions energy: -27.916 where: short stacking energy: -23.796 Base-Backbone interact. energy: 0.235 local terms energy: -55.728477 where: bonds (distance) C4'-P energy: -11.662 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -0.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -80.431329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.431329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.431329 (E_RNA) where: Base-Base interactions energy: -15.817 where: short stacking energy: -15.817 Base-Backbone interact. energy: -0.318 local terms energy: -64.295997 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: 0.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -279.817185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.817185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.817185 (E_RNA) where: Base-Base interactions energy: -198.948 where: short stacking energy: -76.314 Base-Backbone interact. energy: 0.029 local terms energy: -80.898482 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -18.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -278.465297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.465297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.465297 (E_RNA) where: Base-Base interactions energy: -190.288 where: short stacking energy: -70.577 Base-Backbone interact. energy: 0.973 local terms energy: -89.150661 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -18.928 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: 197 Temperature: 1.000000 Total energy: -230.799721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.799721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.799721 (E_RNA) where: Base-Base interactions energy: -150.001 where: short stacking energy: -56.479 Base-Backbone interact. energy: -0.062 local terms energy: -80.736703 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -15.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -220.955017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.955017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.955017 (E_RNA) where: Base-Base interactions energy: -136.895 where: short stacking energy: -59.973 Base-Backbone interact. energy: -0.715 local terms energy: -83.345575 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -18.582 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: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -246.726963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.726963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.726963 (E_RNA) where: Base-Base interactions energy: -161.773 where: short stacking energy: -68.259 Base-Backbone interact. energy: -0.088 local terms energy: -84.865878 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -19.656 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: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -183.835922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.835922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.835922 (E_RNA) where: Base-Base interactions energy: -113.988 where: short stacking energy: -55.723 Base-Backbone interact. energy: -0.072 local terms energy: -69.776153 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -6.891 tors. eta vs tors. theta energy: -16.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -104.522575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.522575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.522575 (E_RNA) where: Base-Base interactions energy: -48.438 where: short stacking energy: -26.358 Base-Backbone interact. energy: 0.437 local terms energy: -56.520953 where: bonds (distance) C4'-P energy: -9.224 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -0.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -111.903879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.903879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.903879 (E_RNA) where: Base-Base interactions energy: -52.564 where: short stacking energy: -30.274 Base-Backbone interact. energy: -0.285 local terms energy: -59.055164 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -10.781 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -6.501 tors. eta vs tors. theta energy: -8.644 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: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -90.248776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.248776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.248776 (E_RNA) where: Base-Base interactions energy: -32.439 where: short stacking energy: -31.197 Base-Backbone interact. energy: -0.302 local terms energy: -57.507366 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -12.752 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -2.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -87.247753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.247753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.247753 (E_RNA) where: Base-Base interactions energy: -24.844 where: short stacking energy: -18.070 Base-Backbone interact. energy: -0.930 local terms energy: -61.473676 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -12.506 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -8.615 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: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -286.260478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.260478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.260478 (E_RNA) where: Base-Base interactions energy: -196.178 where: short stacking energy: -69.701 Base-Backbone interact. energy: -0.231 local terms energy: -89.850987 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -20.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -270.184522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.184522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.184522 (E_RNA) where: Base-Base interactions energy: -190.316 where: short stacking energy: -79.468 Base-Backbone interact. energy: 0.299 local terms energy: -80.167678 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -16.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -221.845167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.845167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.845167 (E_RNA) where: Base-Base interactions energy: -153.370 where: short stacking energy: -65.175 Base-Backbone interact. energy: -0.024 local terms energy: -68.451350 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -15.739 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -12.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -221.531201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.531201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.531201 (E_RNA) where: Base-Base interactions energy: -139.562 where: short stacking energy: -67.487 Base-Backbone interact. energy: -0.018 local terms energy: -81.950823 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -17.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -208.680900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.680900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.680900 (E_RNA) where: Base-Base interactions energy: -137.926 where: short stacking energy: -50.721 Base-Backbone interact. energy: -0.701 local terms energy: -70.053763 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -13.732 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -12.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -216.708926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.708926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.708926 (E_RNA) where: Base-Base interactions energy: -142.654 where: short stacking energy: -57.783 Base-Backbone interact. energy: -0.381 local terms energy: -73.673394 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -13.163 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -13.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -109.130739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.130739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.130739 (E_RNA) where: Base-Base interactions energy: -55.214 where: short stacking energy: -32.812 Base-Backbone interact. energy: -0.048 local terms energy: -53.868561 where: bonds (distance) C4'-P energy: -9.021 bonds (distance) P-C4' energy: -14.075 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -12.089 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: 8, replica: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -94.512927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.512927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.512927 (E_RNA) where: Base-Base interactions energy: -37.933 where: short stacking energy: -26.627 Base-Backbone interact. energy: -0.126 local terms energy: -56.454091 where: bonds (distance) C4'-P energy: -12.967 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -13.602 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -0.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -89.128686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.128686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.128686 (E_RNA) where: Base-Base interactions energy: -31.079 where: short stacking energy: -30.765 Base-Backbone interact. energy: -0.164 local terms energy: -57.885854 where: bonds (distance) C4'-P energy: -8.260 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -3.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -88.348363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.348363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.348363 (E_RNA) where: Base-Base interactions energy: -34.567 where: short stacking energy: -24.325 Base-Backbone interact. energy: -0.187 local terms energy: -53.594095 where: bonds (distance) C4'-P energy: -6.149 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -15.204 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -3.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -287.318411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.318411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.318411 (E_RNA) where: Base-Base interactions energy: -197.296 where: short stacking energy: -65.524 Base-Backbone interact. energy: -0.322 local terms energy: -89.700626 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -18.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -267.982247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.982247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.982247 (E_RNA) where: Base-Base interactions energy: -189.219 where: short stacking energy: -62.566 Base-Backbone interact. energy: 0.577 local terms energy: -79.340002 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -17.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -239.192112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.192112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.192112 (E_RNA) where: Base-Base interactions energy: -155.085 where: short stacking energy: -60.113 Base-Backbone interact. energy: -0.158 local terms energy: -83.949252 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -19.022 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: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -215.273474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.273474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.273474 (E_RNA) where: Base-Base interactions energy: -138.565 where: short stacking energy: -54.008 Base-Backbone interact. energy: -0.358 local terms energy: -76.350571 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -11.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -233.624175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.624175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.624175 (E_RNA) where: Base-Base interactions energy: -158.868 where: short stacking energy: -62.963 Base-Backbone interact. energy: -0.229 local terms energy: -74.526758 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -13.439 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -9.954 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: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -221.661504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.661504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.661504 (E_RNA) where: Base-Base interactions energy: -148.461 where: short stacking energy: -55.944 Base-Backbone interact. energy: -0.324 local terms energy: -72.876935 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -16.857 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: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -129.516768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.516768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.516768 (E_RNA) where: Base-Base interactions energy: -65.783 where: short stacking energy: -39.941 Base-Backbone interact. energy: -0.041 local terms energy: -63.692595 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -8.895 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: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -106.630676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.630676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.630676 (E_RNA) where: Base-Base interactions energy: -50.422 where: short stacking energy: -36.006 Base-Backbone interact. energy: -0.194 local terms energy: -56.014011 where: bonds (distance) C4'-P energy: -11.638 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -11.705 flat angles P-C4'-P energy: -6.604 tors. eta vs tors. theta energy: -8.310 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: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -85.110555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.110555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.110555 (E_RNA) where: Base-Base interactions energy: -32.374 where: short stacking energy: -27.475 Base-Backbone interact. energy: -0.445 local terms energy: -52.292049 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -5.675 tors. eta vs tors. theta energy: 1.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -80.568025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.568025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.568025 (E_RNA) where: Base-Base interactions energy: -26.290 where: short stacking energy: -18.792 Base-Backbone interact. energy: -0.405 local terms energy: -53.873611 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: 6.480 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: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -278.398672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.398672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.398672 (E_RNA) where: Base-Base interactions energy: -205.196 where: short stacking energy: -79.383 Base-Backbone interact. energy: 1.736 local terms energy: -74.938399 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -12.248 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -17.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -272.878665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.878665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.878665 (E_RNA) where: Base-Base interactions energy: -192.913 where: short stacking energy: -65.586 Base-Backbone interact. energy: -2.674 local terms energy: -77.291814 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -16.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -210.210256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.210256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.210256 (E_RNA) where: Base-Base interactions energy: -134.152 where: short stacking energy: -57.689 Base-Backbone interact. energy: -0.201 local terms energy: -75.857659 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -18.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -229.365560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.365560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.365560 (E_RNA) where: Base-Base interactions energy: -153.974 where: short stacking energy: -65.586 Base-Backbone interact. energy: -0.796 local terms energy: -74.595006 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -16.168 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: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -242.804535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.804535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.804535 (E_RNA) where: Base-Base interactions energy: -161.590 where: short stacking energy: -63.896 Base-Backbone interact. energy: -0.225 local terms energy: -80.988918 where: bonds (distance) C4'-P energy: -12.659 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -15.991 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: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -215.796779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.796779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.796779 (E_RNA) where: Base-Base interactions energy: -147.746 where: short stacking energy: -48.924 Base-Backbone interact. energy: -0.149 local terms energy: -67.901734 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -11.744 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: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -98.534579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.534579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.534579 (E_RNA) where: Base-Base interactions energy: -35.709 where: short stacking energy: -34.983 Base-Backbone interact. energy: -0.418 local terms energy: -62.407910 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -10.780 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -9.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -91.959647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.959647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.959647 (E_RNA) where: Base-Base interactions energy: -30.059 where: short stacking energy: -26.597 Base-Backbone interact. energy: -0.519 local terms energy: -61.381693 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -7.352 tors. eta vs tors. theta energy: -5.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -97.865403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.865403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.865403 (E_RNA) where: Base-Base interactions energy: -38.593 where: short stacking energy: -32.283 Base-Backbone interact. energy: -0.092 local terms energy: -59.180121 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -12.022 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -4.350 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: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -85.213549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.213549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.213549 (E_RNA) where: Base-Base interactions energy: -29.960 where: short stacking energy: -28.212 Base-Backbone interact. energy: -0.086 local terms energy: -55.168409 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -11.963 flat angles P-C4'-P energy: -7.530 tors. eta vs tors. theta energy: -3.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -276.416824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.416824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.416824 (E_RNA) where: Base-Base interactions energy: -197.328 where: short stacking energy: -70.555 Base-Backbone interact. energy: -0.285 local terms energy: -78.803648 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -16.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -272.561683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.561683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.561683 (E_RNA) where: Base-Base interactions energy: -194.361 where: short stacking energy: -64.850 Base-Backbone interact. energy: 0.756 local terms energy: -78.956589 where: bonds (distance) C4'-P energy: -9.587 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -17.858 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: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -236.391261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.391261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.391261 (E_RNA) where: Base-Base interactions energy: -155.111 where: short stacking energy: -62.637 Base-Backbone interact. energy: -0.051 local terms energy: -81.229652 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -18.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -242.780862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.780862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.780862 (E_RNA) where: Base-Base interactions energy: -170.144 where: short stacking energy: -58.427 Base-Backbone interact. energy: 1.516 local terms energy: -74.152522 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -16.675 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: 201 Temperature: 1.100000 Total energy: -222.101755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.101755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.101755 (E_RNA) where: Base-Base interactions energy: -147.162 where: short stacking energy: -52.993 Base-Backbone interact. energy: -0.857 local terms energy: -74.083147 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -11.919 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -16.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -213.562929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.562929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.562929 (E_RNA) where: Base-Base interactions energy: -149.864 where: short stacking energy: -55.806 Base-Backbone interact. energy: 0.766 local terms energy: -64.465045 where: bonds (distance) C4'-P energy: -10.428 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -10.794 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -16.715 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: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -103.022509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.022509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.022509 (E_RNA) where: Base-Base interactions energy: -48.981 where: short stacking energy: -32.806 Base-Backbone interact. energy: -0.416 local terms energy: -53.625530 where: bonds (distance) C4'-P energy: -11.702 bonds (distance) P-C4' energy: -10.693 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -4.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -93.237568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.237568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.237568 (E_RNA) where: Base-Base interactions energy: -31.099 where: short stacking energy: -22.226 Base-Backbone interact. energy: -0.461 local terms energy: -61.677128 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -13.468 flat angles P-C4'-P energy: -7.930 tors. eta vs tors. theta energy: -2.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -85.382036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.382036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.382036 (E_RNA) where: Base-Base interactions energy: -34.279 where: short stacking energy: -31.001 Base-Backbone interact. energy: -0.206 local terms energy: -50.896529 where: bonds (distance) C4'-P energy: -11.623 bonds (distance) P-C4' energy: -13.626 flat angles C4'-P-C4' energy: -13.567 flat angles P-C4'-P energy: -5.855 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: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -85.449804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.449804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.449804 (E_RNA) where: Base-Base interactions energy: -25.900 where: short stacking energy: -25.900 Base-Backbone interact. energy: -0.181 local terms energy: -59.369213 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -1.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -286.747219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.747219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.747219 (E_RNA) where: Base-Base interactions energy: -200.667 where: short stacking energy: -69.015 Base-Backbone interact. energy: 0.448 local terms energy: -86.528351 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -20.799 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: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -267.154216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.154216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.154216 (E_RNA) where: Base-Base interactions energy: -187.626 where: short stacking energy: -73.137 Base-Backbone interact. energy: 0.521 local terms energy: -80.048424 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -10.657 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: 3, replica: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -215.703994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.703994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.703994 (E_RNA) where: Base-Base interactions energy: -139.757 where: short stacking energy: -58.821 Base-Backbone interact. energy: -0.217 local terms energy: -75.730448 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -14.727 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -15.160 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: 4, replica: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -222.633053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.633053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.633053 (E_RNA) where: Base-Base interactions energy: -137.826 where: short stacking energy: -53.725 Base-Backbone interact. energy: -0.256 local terms energy: -84.551686 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -16.395 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: 202 Temperature: 1.100000 Total energy: -228.080121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.080121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.080121 (E_RNA) where: Base-Base interactions energy: -140.347 where: short stacking energy: -54.146 Base-Backbone interact. energy: -1.305 local terms energy: -86.427973 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -19.680 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: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -215.690923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.690923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.690923 (E_RNA) where: Base-Base interactions energy: -137.324 where: short stacking energy: -57.365 Base-Backbone interact. energy: -1.206 local terms energy: -77.160381 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -14.019 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: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -88.727446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.727446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.727446 (E_RNA) where: Base-Base interactions energy: -41.903 where: short stacking energy: -32.675 Base-Backbone interact. energy: -0.427 local terms energy: -46.397245 where: bonds (distance) C4'-P energy: -11.006 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -14.259 flat angles P-C4'-P energy: -5.530 tors. eta vs tors. theta energy: 0.550 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: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -104.981112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.981112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.981112 (E_RNA) where: Base-Base interactions energy: -56.940 where: short stacking energy: -21.661 Base-Backbone interact. energy: -0.169 local terms energy: -47.871776 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -10.630 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: 3.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -84.576669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.576669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.576669 (E_RNA) where: Base-Base interactions energy: -30.314 where: short stacking energy: -25.064 Base-Backbone interact. energy: -0.040 local terms energy: -54.222329 where: bonds (distance) C4'-P energy: -11.281 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -3.690 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: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -93.895472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.895472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.895472 (E_RNA) where: Base-Base interactions energy: -44.753 where: short stacking energy: -25.135 Base-Backbone interact. energy: -0.634 local terms energy: -48.508355 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -10.649 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -7.497 tors. eta vs tors. theta energy: -0.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -293.793154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.793154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.793154 (E_RNA) where: Base-Base interactions energy: -206.232 where: short stacking energy: -72.321 Base-Backbone interact. energy: -0.562 local terms energy: -86.999463 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -18.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -270.934231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.934231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.934231 (E_RNA) where: Base-Base interactions energy: -192.230 where: short stacking energy: -64.502 Base-Backbone interact. energy: 0.566 local terms energy: -79.270271 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -10.599 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: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -222.739545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.739545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.739545 (E_RNA) where: Base-Base interactions energy: -141.305 where: short stacking energy: -65.254 Base-Backbone interact. energy: -0.782 local terms energy: -80.652584 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -22.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -230.954867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.954867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.954867 (E_RNA) where: Base-Base interactions energy: -155.768 where: short stacking energy: -66.618 Base-Backbone interact. energy: 0.525 local terms energy: -75.711509 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -10.539 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: 5, replica: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -218.187896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.187896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.187896 (E_RNA) where: Base-Base interactions energy: -141.253 where: short stacking energy: -57.511 Base-Backbone interact. energy: -0.429 local terms energy: -76.506345 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -12.617 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: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -205.688419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.688419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.688419 (E_RNA) where: Base-Base interactions energy: -134.270 where: short stacking energy: -54.427 Base-Backbone interact. energy: -0.841 local terms energy: -70.576968 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -13.167 flat angles P-C4'-P energy: -6.630 tors. eta vs tors. theta energy: -16.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -94.244161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.244161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.244161 (E_RNA) where: Base-Base interactions energy: -33.705 where: short stacking energy: -31.177 Base-Backbone interact. energy: -0.392 local terms energy: -60.146711 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -12.133 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -2.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -107.761206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.761206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.761206 (E_RNA) where: Base-Base interactions energy: -52.377 where: short stacking energy: -24.920 Base-Backbone interact. energy: -0.390 local terms energy: -54.994777 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -11.862 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -1.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -85.570238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.570238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.570238 (E_RNA) where: Base-Base interactions energy: -37.082 where: short stacking energy: -23.263 Base-Backbone interact. energy: -0.303 local terms energy: -48.186064 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -9.934 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -0.433 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: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -102.400007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.400007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.400007 (E_RNA) where: Base-Base interactions energy: -40.232 where: short stacking energy: -28.304 Base-Backbone interact. energy: -0.126 local terms energy: -62.042763 where: bonds (distance) C4'-P energy: -11.700 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -7.644 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: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -291.672352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.672352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.672352 (E_RNA) where: Base-Base interactions energy: -206.131 where: short stacking energy: -68.329 Base-Backbone interact. energy: -1.360 local terms energy: -84.181126 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -18.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -270.170614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.170614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.170614 (E_RNA) where: Base-Base interactions energy: -190.898 where: short stacking energy: -76.314 Base-Backbone interact. energy: 0.183 local terms energy: -79.455295 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -18.599 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: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -229.008242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.008242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.008242 (E_RNA) where: Base-Base interactions energy: -154.746 where: short stacking energy: -67.877 Base-Backbone interact. energy: -0.271 local terms energy: -73.991417 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -17.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -223.829017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.829017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.829017 (E_RNA) where: Base-Base interactions energy: -134.039 where: short stacking energy: -63.032 Base-Backbone interact. energy: -0.281 local terms energy: -89.509006 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -22.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -219.244616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.244616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.244616 (E_RNA) where: Base-Base interactions energy: -139.068 where: short stacking energy: -67.250 Base-Backbone interact. energy: -0.044 local terms energy: -80.133278 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -16.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -208.271219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.271219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.271219 (E_RNA) where: Base-Base interactions energy: -123.619 where: short stacking energy: -48.514 Base-Backbone interact. energy: -0.192 local terms energy: -84.459675 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -20.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -99.574319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.574319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.574319 (E_RNA) where: Base-Base interactions energy: -44.019 where: short stacking energy: -28.596 Base-Backbone interact. energy: 0.611 local terms energy: -56.166517 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -13.038 flat angles C4'-P-C4' energy: -13.121 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -5.221 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: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -94.650122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.650122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.650122 (E_RNA) where: Base-Base interactions energy: -32.585 where: short stacking energy: -26.861 Base-Backbone interact. energy: -0.275 local terms energy: -61.790544 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -11.751 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -1.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -87.244062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.244062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.244062 (E_RNA) where: Base-Base interactions energy: -33.405 where: short stacking energy: -22.934 Base-Backbone interact. energy: -0.072 local terms energy: -53.767808 where: bonds (distance) C4'-P energy: -11.315 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -4.675 tors. eta vs tors. theta energy: -4.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -84.099395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.099395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.099395 (E_RNA) where: Base-Base interactions energy: -35.466 where: short stacking energy: -22.812 Base-Backbone interact. energy: -0.013 local terms energy: -48.620435 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -9.902 flat angles C4'-P-C4' energy: -10.310 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -5.408 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: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -289.641323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.641323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.641323 (E_RNA) where: Base-Base interactions energy: -199.871 where: short stacking energy: -61.288 Base-Backbone interact. energy: 0.342 local terms energy: -90.112393 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -20.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -273.164968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.164968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.164968 (E_RNA) where: Base-Base interactions energy: -185.454 where: short stacking energy: -69.989 Base-Backbone interact. energy: -0.015 local terms energy: -87.696299 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -20.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -237.516095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.516095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.516095 (E_RNA) where: Base-Base interactions energy: -156.341 where: short stacking energy: -66.856 Base-Backbone interact. energy: -0.574 local terms energy: -80.600905 where: bonds (distance) C4'-P energy: -12.772 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -18.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -230.310700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.310700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.310700 (E_RNA) where: Base-Base interactions energy: -136.409 where: short stacking energy: -70.276 Base-Backbone interact. energy: 0.130 local terms energy: -94.031521 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -25.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -216.268859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.268859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.268859 (E_RNA) where: Base-Base interactions energy: -138.507 where: short stacking energy: -57.950 Base-Backbone interact. energy: -0.194 local terms energy: -77.568075 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -8.003 tors. eta vs tors. theta energy: -21.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -107.489271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.489271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.489271 (E_RNA) where: Base-Base interactions energy: -43.051 where: short stacking energy: -33.830 Base-Backbone interact. energy: -0.168 local terms energy: -64.270501 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -14.638 flat angles P-C4'-P energy: -6.371 tors. eta vs tors. theta energy: -6.930 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: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -216.953724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.953724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.953724 (E_RNA) where: Base-Base interactions energy: -145.566 where: short stacking energy: -50.328 Base-Backbone interact. energy: -0.827 local terms energy: -70.561604 where: bonds (distance) C4'-P energy: -12.577 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -17.190 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: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -107.267105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.267105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.267105 (E_RNA) where: Base-Base interactions energy: -51.825 where: short stacking energy: -42.624 Base-Backbone interact. energy: 0.200 local terms energy: -55.641329 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -1.223 tors. eta vs tors. theta energy: -2.482 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: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -91.966711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.966711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.966711 (E_RNA) where: Base-Base interactions energy: -38.357 where: short stacking energy: -23.887 Base-Backbone interact. energy: 0.171 local terms energy: -53.780385 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -6.536 tors. eta vs tors. theta energy: -0.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -81.356322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.356322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.356322 (E_RNA) where: Base-Base interactions energy: -27.953 where: short stacking energy: -23.936 Base-Backbone interact. energy: -1.204 local terms energy: -52.199341 where: bonds (distance) C4'-P energy: -11.858 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -2.359 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: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -276.292225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.292225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.292225 (E_RNA) where: Base-Base interactions energy: -189.687 where: short stacking energy: -65.080 Base-Backbone interact. energy: -0.212 local terms energy: -86.392486 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -20.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -263.946869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.946869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.946869 (E_RNA) where: Base-Base interactions energy: -185.096 where: short stacking energy: -61.214 Base-Backbone interact. energy: -1.536 local terms energy: -77.315392 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -10.663 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: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -214.191945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.191945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.191945 (E_RNA) where: Base-Base interactions energy: -133.222 where: short stacking energy: -62.174 Base-Backbone interact. energy: -0.168 local terms energy: -80.801849 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -17.964 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: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -241.749853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.749853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.749853 (E_RNA) where: Base-Base interactions energy: -155.100 where: short stacking energy: -69.281 Base-Backbone interact. energy: -0.021 local terms energy: -86.629170 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -22.303 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: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -211.696191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.696191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.696191 (E_RNA) where: Base-Base interactions energy: -139.220 where: short stacking energy: -52.080 Base-Backbone interact. energy: -0.696 local terms energy: -71.779550 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -11.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -118.080393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.080393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.080393 (E_RNA) where: Base-Base interactions energy: -62.577 where: short stacking energy: -32.836 Base-Backbone interact. energy: -0.271 local terms energy: -55.232786 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -6.216 tors. eta vs tors. theta energy: -2.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -206.141943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.141943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.141943 (E_RNA) where: Base-Base interactions energy: -132.075 where: short stacking energy: -45.172 Base-Backbone interact. energy: -0.285 local terms energy: -73.781925 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -13.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -117.197987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.197987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.197987 (E_RNA) where: Base-Base interactions energy: -52.629 where: short stacking energy: -27.005 Base-Backbone interact. energy: -0.340 local terms energy: -64.228981 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -7.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -110.838015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.838015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.838015 (E_RNA) where: Base-Base interactions energy: -55.165 where: short stacking energy: -23.675 Base-Backbone interact. energy: -0.547 local terms energy: -55.125894 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -7.716 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -3.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -85.079480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.079480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.079480 (E_RNA) where: Base-Base interactions energy: -33.930 where: short stacking energy: -24.498 Base-Backbone interact. energy: -0.159 local terms energy: -50.990336 where: bonds (distance) C4'-P energy: -12.797 bonds (distance) P-C4' energy: -13.048 flat angles C4'-P-C4' energy: -11.534 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -1.489 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: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -274.508174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.508174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.508174 (E_RNA) where: Base-Base interactions energy: -190.171 where: short stacking energy: -67.427 Base-Backbone interact. energy: 0.931 local terms energy: -85.268664 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -14.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -271.159101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.159101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.159101 (E_RNA) where: Base-Base interactions energy: -195.841 where: short stacking energy: -71.579 Base-Backbone interact. energy: 0.578 local terms energy: -75.895697 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -17.005 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: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -221.381654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.381654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.381654 (E_RNA) where: Base-Base interactions energy: -142.427 where: short stacking energy: -57.667 Base-Backbone interact. energy: -2.240 local terms energy: -76.714507 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -12.397 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -18.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -227.710752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.710752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.710752 (E_RNA) where: Base-Base interactions energy: -155.561 where: short stacking energy: -64.723 Base-Backbone interact. energy: -0.241 local terms energy: -71.909351 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -7.427 tors. eta vs tors. theta energy: -15.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -205.374518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.374518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.374518 (E_RNA) where: Base-Base interactions energy: -128.437 where: short stacking energy: -58.467 Base-Backbone interact. energy: -0.299 local terms energy: -76.638705 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: -16.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -211.738221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.738221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.738221 (E_RNA) where: Base-Base interactions energy: -139.314 where: short stacking energy: -51.953 Base-Backbone interact. energy: -0.241 local terms energy: -72.182531 where: bonds (distance) C4'-P energy: -12.077 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -13.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -92.451272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.451272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.451272 (E_RNA) where: Base-Base interactions energy: -33.261 where: short stacking energy: -24.189 Base-Backbone interact. energy: -0.075 local terms energy: -59.115011 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -12.739 flat angles P-C4'-P energy: -4.934 tors. eta vs tors. theta energy: -6.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -83.227327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.227327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.227327 (E_RNA) where: Base-Base interactions energy: -24.741 where: short stacking energy: -11.632 Base-Backbone interact. energy: 0.004 local terms energy: -58.490429 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: 7.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -80.346403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.346403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.346403 (E_RNA) where: Base-Base interactions energy: -41.813 where: short stacking energy: -31.302 Base-Backbone interact. energy: -0.547 local terms energy: -37.986411 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -7.596 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: 4.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -81.617682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.617682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.617682 (E_RNA) where: Base-Base interactions energy: -27.322 where: short stacking energy: -25.826 Base-Backbone interact. energy: 0.721 local terms energy: -55.016527 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -14.053 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -2.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -272.984830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.984830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.984830 (E_RNA) where: Base-Base interactions energy: -193.858 where: short stacking energy: -66.523 Base-Backbone interact. energy: -0.342 local terms energy: -78.784375 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -13.723 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -17.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -275.483537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.483537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.483537 (E_RNA) where: Base-Base interactions energy: -190.179 where: short stacking energy: -68.399 Base-Backbone interact. energy: -0.124 local terms energy: -85.180302 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -19.754 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: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -208.129655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.129655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.129655 (E_RNA) where: Base-Base interactions energy: -133.601 where: short stacking energy: -64.672 Base-Backbone interact. energy: -0.751 local terms energy: -73.777595 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -4.744 tors. eta vs tors. theta energy: -18.311 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: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -229.434246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.434246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.434246 (E_RNA) where: Base-Base interactions energy: -146.998 where: short stacking energy: -51.911 Base-Backbone interact. energy: -0.023 local terms energy: -82.413116 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -19.604 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: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -215.342499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.342499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.342499 (E_RNA) where: Base-Base interactions energy: -135.085 where: short stacking energy: -46.444 Base-Backbone interact. energy: -1.237 local terms energy: -79.020686 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -15.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -197.926146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.926146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.926146 (E_RNA) where: Base-Base interactions energy: -117.147 where: short stacking energy: -51.006 Base-Backbone interact. energy: -1.643 local terms energy: -79.136668 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -7.002 tors. eta vs tors. theta energy: -19.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -114.988007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.988007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.988007 (E_RNA) where: Base-Base interactions energy: -58.722 where: short stacking energy: -28.562 Base-Backbone interact. energy: -1.118 local terms energy: -55.148454 where: bonds (distance) C4'-P energy: -10.404 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: 3.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -106.002926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.002926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.002926 (E_RNA) where: Base-Base interactions energy: -38.585 where: short stacking energy: -34.577 Base-Backbone interact. energy: -0.097 local terms energy: -67.321112 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -9.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -97.092225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.092225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.092225 (E_RNA) where: Base-Base interactions energy: -45.041 where: short stacking energy: -19.500 Base-Backbone interact. energy: -0.172 local terms energy: -51.879407 where: bonds (distance) C4'-P energy: -8.603 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -12.379 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -5.838 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: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -96.312032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.312032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.312032 (E_RNA) where: Base-Base interactions energy: -53.768 where: short stacking energy: -30.875 Base-Backbone interact. energy: 0.398 local terms energy: -42.942342 where: bonds (distance) C4'-P energy: -10.653 bonds (distance) P-C4' energy: -10.581 flat angles C4'-P-C4' energy: -11.343 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: 0.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -283.847492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.847492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.847492 (E_RNA) where: Base-Base interactions energy: -207.156 where: short stacking energy: -61.935 Base-Backbone interact. energy: -0.376 local terms energy: -76.315025 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -6.495 tors. eta vs tors. theta energy: -15.140 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: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -273.693445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.693445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.693445 (E_RNA) where: Base-Base interactions energy: -191.634 where: short stacking energy: -71.979 Base-Backbone interact. energy: 1.482 local terms energy: -83.540553 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -20.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -214.024753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.024753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.024753 (E_RNA) where: Base-Base interactions energy: -142.942 where: short stacking energy: -50.831 Base-Backbone interact. energy: -0.159 local terms energy: -70.923838 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -13.193 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -12.266 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: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -226.894821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.894821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.894821 (E_RNA) where: Base-Base interactions energy: -150.549 where: short stacking energy: -54.122 Base-Backbone interact. energy: -0.350 local terms energy: -75.995640 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -12.226 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: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -221.446654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.446654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.446654 (E_RNA) where: Base-Base interactions energy: -143.898 where: short stacking energy: -62.251 Base-Backbone interact. energy: -0.128 local terms energy: -77.420176 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -12.733 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -19.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -199.566790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.566790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.566790 (E_RNA) where: Base-Base interactions energy: -122.449 where: short stacking energy: -55.294 Base-Backbone interact. energy: -0.173 local terms energy: -76.944536 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -13.592 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: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -95.864228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.864228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.864228 (E_RNA) where: Base-Base interactions energy: -32.779 where: short stacking energy: -24.084 Base-Backbone interact. energy: 0.297 local terms energy: -63.381700 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -5.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -89.310387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.310387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.310387 (E_RNA) where: Base-Base interactions energy: -33.335 where: short stacking energy: -23.573 Base-Backbone interact. energy: -0.461 local terms energy: -55.515217 where: bonds (distance) C4'-P energy: -5.609 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -12.448 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -5.574 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: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -83.410192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.410192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.410192 (E_RNA) where: Base-Base interactions energy: -26.789 where: short stacking energy: -15.330 Base-Backbone interact. energy: -0.138 local terms energy: -56.482974 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -13.068 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -15.088 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: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -85.039508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.039508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.039508 (E_RNA) where: Base-Base interactions energy: -22.128 where: short stacking energy: -21.383 Base-Backbone interact. energy: -0.198 local terms energy: -62.713730 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -13.452 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -3.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -286.264149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.264149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.264149 (E_RNA) where: Base-Base interactions energy: -208.337 where: short stacking energy: -65.738 Base-Backbone interact. energy: -0.183 local terms energy: -77.744688 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -13.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -273.029525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.029525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.029525 (E_RNA) where: Base-Base interactions energy: -187.306 where: short stacking energy: -69.425 Base-Backbone interact. energy: -0.678 local terms energy: -85.045260 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -16.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -239.656648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.656648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.656648 (E_RNA) where: Base-Base interactions energy: -157.926 where: short stacking energy: -51.851 Base-Backbone interact. energy: -0.999 local terms energy: -80.731755 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -13.616 flat angles P-C4'-P energy: -14.037 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: 4, replica: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -209.319579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.319579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.319579 (E_RNA) where: Base-Base interactions energy: -132.495 where: short stacking energy: -61.833 Base-Backbone interact. energy: 1.123 local terms energy: -77.947087 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -13.463 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -18.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -225.267804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.267804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.267804 (E_RNA) where: Base-Base interactions energy: -147.686 where: short stacking energy: -62.820 Base-Backbone interact. energy: 0.602 local terms energy: -78.183958 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -12.914 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -20.108 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: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -198.889196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.889196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.889196 (E_RNA) where: Base-Base interactions energy: -118.390 where: short stacking energy: -57.076 Base-Backbone interact. energy: -0.768 local terms energy: -79.730374 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -17.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -98.843243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.843243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.843243 (E_RNA) where: Base-Base interactions energy: -31.543 where: short stacking energy: -31.543 Base-Backbone interact. energy: -0.940 local terms energy: -66.360425 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -13.652 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -2.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -90.071878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.071878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.071878 (E_RNA) where: Base-Base interactions energy: -25.216 where: short stacking energy: -23.717 Base-Backbone interact. energy: 0.236 local terms energy: -65.092230 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: 0.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -82.018748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.018748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.018748 (E_RNA) where: Base-Base interactions energy: -29.520 where: short stacking energy: -28.919 Base-Backbone interact. energy: 1.458 local terms energy: -53.956528 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -6.775 tors. eta vs tors. theta energy: -2.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -77.912402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.912402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.912402 (E_RNA) where: Base-Base interactions energy: -22.711 where: short stacking energy: -22.417 Base-Backbone interact. energy: -0.807 local terms energy: -54.394088 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -10.745 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -0.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -274.314376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.314376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.314376 (E_RNA) where: Base-Base interactions energy: -188.538 where: short stacking energy: -72.868 Base-Backbone interact. energy: -0.709 local terms energy: -85.068052 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -6.196 tors. eta vs tors. theta energy: -21.173 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: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -271.171873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.171873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.171873 (E_RNA) where: Base-Base interactions energy: -186.491 where: short stacking energy: -73.570 Base-Backbone interact. energy: -0.024 local terms energy: -84.656167 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -17.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -234.588319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.588319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.588319 (E_RNA) where: Base-Base interactions energy: -157.495 where: short stacking energy: -60.185 Base-Backbone interact. energy: -0.950 local terms energy: -76.143366 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -17.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -219.092096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.092096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.092096 (E_RNA) where: Base-Base interactions energy: -138.517 where: short stacking energy: -66.075 Base-Backbone interact. energy: -0.113 local terms energy: -80.462762 where: bonds (distance) C4'-P energy: -12.384 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -18.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -232.370035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.370035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.370035 (E_RNA) where: Base-Base interactions energy: -156.667 where: short stacking energy: -66.577 Base-Backbone interact. energy: -0.432 local terms energy: -75.270990 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -17.212 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: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -171.274676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.274676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.274676 (E_RNA) where: Base-Base interactions energy: -111.181 where: short stacking energy: -50.664 Base-Backbone interact. energy: -1.112 local terms energy: -58.982162 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -8.575 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -13.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -133.287956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.287956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.287956 (E_RNA) where: Base-Base interactions energy: -74.904 where: short stacking energy: -37.815 Base-Backbone interact. energy: -0.629 local terms energy: -57.754883 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -8.441 tors. eta vs tors. theta energy: -1.378 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: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -95.312179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.312179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.312179 (E_RNA) where: Base-Base interactions energy: -34.476 where: short stacking energy: -29.301 Base-Backbone interact. energy: -0.107 local terms energy: -60.729276 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -6.417 tors. eta vs tors. theta energy: -4.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -95.490459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.490459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.490459 (E_RNA) where: Base-Base interactions energy: -32.571 where: short stacking energy: -22.550 Base-Backbone interact. energy: -0.442 local terms energy: -62.477649 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: 0.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -87.336858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.336858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.336858 (E_RNA) where: Base-Base interactions energy: -32.228 where: short stacking energy: -25.227 Base-Backbone interact. energy: -0.159 local terms energy: -54.949490 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -11.417 flat angles P-C4'-P energy: -7.334 tors. eta vs tors. theta energy: -2.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -282.074085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.074085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.074085 (E_RNA) where: Base-Base interactions energy: -201.653 where: short stacking energy: -68.946 Base-Backbone interact. energy: -0.073 local terms energy: -80.347694 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -17.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -275.259392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.259392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.259392 (E_RNA) where: Base-Base interactions energy: -193.118 where: short stacking energy: -74.306 Base-Backbone interact. energy: -0.734 local terms energy: -81.407785 where: bonds (distance) C4'-P energy: -11.117 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -17.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -227.684405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.684405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.684405 (E_RNA) where: Base-Base interactions energy: -143.531 where: short stacking energy: -64.796 Base-Backbone interact. energy: -0.096 local terms energy: -84.057257 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -17.279 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: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -244.287329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.287329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.287329 (E_RNA) where: Base-Base interactions energy: -160.909 where: short stacking energy: -55.623 Base-Backbone interact. energy: -0.219 local terms energy: -83.159575 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -17.743 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: 212 Temperature: 1.100000 Total energy: -189.823499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.823499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.823499 (E_RNA) where: Base-Base interactions energy: -118.300 where: short stacking energy: -48.619 Base-Backbone interact. energy: -0.210 local terms energy: -71.314232 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -8.126 tors. eta vs tors. theta energy: -10.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -178.584716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.584716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.584716 (E_RNA) where: Base-Base interactions energy: -110.043 where: short stacking energy: -52.629 Base-Backbone interact. energy: -0.697 local terms energy: -67.845291 where: bonds (distance) C4'-P energy: -12.375 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -14.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -151.749696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.749696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.749696 (E_RNA) where: Base-Base interactions energy: -81.462 where: short stacking energy: -38.663 Base-Backbone interact. energy: -0.081 local terms energy: -70.206852 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -13.278 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -9.527 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: 212 Temperature: 1.250000 Total energy: -93.869150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.869150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.869150 (E_RNA) where: Base-Base interactions energy: -26.285 where: short stacking energy: -24.208 Base-Backbone interact. energy: -0.052 local terms energy: -67.532363 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: -6.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -91.754816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.754816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.754816 (E_RNA) where: Base-Base interactions energy: -44.096 where: short stacking energy: -26.393 Base-Backbone interact. energy: 1.526 local terms energy: -49.184791 where: bonds (distance) C4'-P energy: -11.969 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -13.737 flat angles P-C4'-P energy: -10.554 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: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -79.557394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.557394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.557394 (E_RNA) where: Base-Base interactions energy: -25.738 where: short stacking energy: -25.738 Base-Backbone interact. energy: -0.226 local terms energy: -53.593640 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -7.044 tors. eta vs tors. theta energy: 3.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -289.141649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.141649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.141649 (E_RNA) where: Base-Base interactions energy: -198.536 where: short stacking energy: -65.220 Base-Backbone interact. energy: -0.387 local terms energy: -90.218460 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -18.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -249.234048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.234048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.234048 (E_RNA) where: Base-Base interactions energy: -170.411 where: short stacking energy: -61.030 Base-Backbone interact. energy: -0.079 local terms energy: -78.743817 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -16.489 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: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -273.472595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.472595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.472595 (E_RNA) where: Base-Base interactions energy: -184.068 where: short stacking energy: -72.546 Base-Backbone interact. energy: -0.548 local terms energy: -88.856540 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -18.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -242.116157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.116157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.116157 (E_RNA) where: Base-Base interactions energy: -154.442 where: short stacking energy: -67.087 Base-Backbone interact. energy: -0.004 local terms energy: -87.669583 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -18.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -208.257877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.257877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.257877 (E_RNA) where: Base-Base interactions energy: -137.666 where: short stacking energy: -55.301 Base-Backbone interact. energy: -0.276 local terms energy: -70.315948 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -9.508 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: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -144.132638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.132638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.132638 (E_RNA) where: Base-Base interactions energy: -85.253 where: short stacking energy: -28.015 Base-Backbone interact. energy: -0.182 local terms energy: -58.697098 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -4.736 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: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -193.516157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.516157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.516157 (E_RNA) where: Base-Base interactions energy: -127.650 where: short stacking energy: -48.909 Base-Backbone interact. energy: -0.962 local terms energy: -64.904379 where: bonds (distance) C4'-P energy: -9.356 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -12.314 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: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -96.165816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.165816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.165816 (E_RNA) where: Base-Base interactions energy: -37.872 where: short stacking energy: -25.643 Base-Backbone interact. energy: -0.323 local terms energy: -57.970839 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -8.683 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -0.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -91.724645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.724645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.724645 (E_RNA) where: Base-Base interactions energy: -40.457 where: short stacking energy: -23.587 Base-Backbone interact. energy: -1.453 local terms energy: -49.814694 where: bonds (distance) C4'-P energy: -12.003 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -12.704 flat angles P-C4'-P energy: -7.253 tors. eta vs tors. theta energy: -2.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -87.942026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.942026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.942026 (E_RNA) where: Base-Base interactions energy: -34.382 where: short stacking energy: -23.392 Base-Backbone interact. energy: -0.903 local terms energy: -52.656783 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -10.892 flat angles P-C4'-P energy: -7.127 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: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -279.490292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.490292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.490292 (E_RNA) where: Base-Base interactions energy: -194.598 where: short stacking energy: -60.064 Base-Backbone interact. energy: 0.095 local terms energy: -84.987466 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -18.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -251.735891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.735891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.735891 (E_RNA) where: Base-Base interactions energy: -175.313 where: short stacking energy: -57.898 Base-Backbone interact. energy: -0.089 local terms energy: -76.333338 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: -16.254 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: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -234.517706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.517706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.517706 (E_RNA) where: Base-Base interactions energy: -162.884 where: short stacking energy: -69.884 Base-Backbone interact. energy: -0.629 local terms energy: -71.004805 where: bonds (distance) C4'-P energy: -13.075 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -15.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -255.834606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.834606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.834606 (E_RNA) where: Base-Base interactions energy: -180.452 where: short stacking energy: -69.238 Base-Backbone interact. energy: 0.558 local terms energy: -75.940795 where: bonds (distance) C4'-P energy: -9.767 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -18.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -205.262045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.262045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.262045 (E_RNA) where: Base-Base interactions energy: -128.717 where: short stacking energy: -60.050 Base-Backbone interact. energy: -0.062 local terms energy: -76.483249 where: bonds (distance) C4'-P energy: -11.016 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -13.459 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -22.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -108.987607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.987607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.987607 (E_RNA) where: Base-Base interactions energy: -44.971 where: short stacking energy: -33.759 Base-Backbone interact. energy: -0.151 local terms energy: -63.865771 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -3.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -215.839063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.839063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.839063 (E_RNA) where: Base-Base interactions energy: -150.854 where: short stacking energy: -53.344 Base-Backbone interact. energy: -0.239 local terms energy: -64.745273 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -13.602 flat angles C4'-P-C4' energy: -13.141 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -12.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -96.994403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.994403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.994403 (E_RNA) where: Base-Base interactions energy: -58.662 where: short stacking energy: -28.974 Base-Backbone interact. energy: 0.508 local terms energy: -38.841160 where: bonds (distance) C4'-P energy: -11.571 bonds (distance) P-C4' energy: -13.637 flat angles C4'-P-C4' energy: -8.724 flat angles P-C4'-P energy: -6.666 tors. eta vs tors. theta energy: 1.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -95.713243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.713243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.713243 (E_RNA) where: Base-Base interactions energy: -28.498 where: short stacking energy: -24.083 Base-Backbone interact. energy: -0.435 local terms energy: -66.780834 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -4.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -85.148170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.148170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.148170 (E_RNA) where: Base-Base interactions energy: -27.167 where: short stacking energy: -20.141 Base-Backbone interact. energy: 0.061 local terms energy: -58.042456 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -14.011 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: 1.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -282.503778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.503778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.503778 (E_RNA) where: Base-Base interactions energy: -205.375 where: short stacking energy: -59.640 Base-Backbone interact. energy: -0.552 local terms energy: -76.576435 where: bonds (distance) C4'-P energy: -10.885 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -18.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -248.556926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.556926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.556926 (E_RNA) where: Base-Base interactions energy: -166.506 where: short stacking energy: -68.170 Base-Backbone interact. energy: -0.639 local terms energy: -81.412549 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -20.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -238.125697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.125697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.125697 (E_RNA) where: Base-Base interactions energy: -150.591 where: short stacking energy: -74.017 Base-Backbone interact. energy: -0.109 local terms energy: -87.425709 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -22.299 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: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -264.021718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.021718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.021718 (E_RNA) where: Base-Base interactions energy: -174.460 where: short stacking energy: -68.834 Base-Backbone interact. energy: -0.911 local terms energy: -88.650777 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -18.884 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: 215 Temperature: 1.100000 Total energy: -201.665456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.665456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.665456 (E_RNA) where: Base-Base interactions energy: -124.109 where: short stacking energy: -56.109 Base-Backbone interact. energy: -0.223 local terms energy: -77.334231 where: bonds (distance) C4'-P energy: -10.592 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -18.472 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: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -178.415534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.415534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.415534 (E_RNA) where: Base-Base interactions energy: -117.417 where: short stacking energy: -44.658 Base-Backbone interact. energy: -0.323 local terms energy: -60.675261 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -12.716 flat angles C4'-P-C4' energy: -10.412 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -11.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -118.412566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.412566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.412566 (E_RNA) where: Base-Base interactions energy: -75.558 where: short stacking energy: -23.941 Base-Backbone interact. energy: -0.600 local terms energy: -42.254053 where: bonds (distance) C4'-P energy: -11.464 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -9.240 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: 3.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -86.686805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.686805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.686805 (E_RNA) where: Base-Base interactions energy: -38.091 where: short stacking energy: -13.371 Base-Backbone interact. energy: -0.767 local terms energy: -47.828861 where: bonds (distance) C4'-P energy: -11.767 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -7.647 tors. eta vs tors. theta energy: 2.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -87.737039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.737039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.737039 (E_RNA) where: Base-Base interactions energy: -28.494 where: short stacking energy: -17.413 Base-Backbone interact. energy: -0.146 local terms energy: -59.097001 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -13.912 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: 2.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -86.776682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.776682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.776682 (E_RNA) where: Base-Base interactions energy: -37.767 where: short stacking energy: -26.121 Base-Backbone interact. energy: -0.275 local terms energy: -48.734124 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -4.952 tors. eta vs tors. theta energy: 2.039 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: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -277.923681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.923681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.923681 (E_RNA) where: Base-Base interactions energy: -195.114 where: short stacking energy: -69.869 Base-Backbone interact. energy: -0.136 local terms energy: -82.672901 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -18.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -255.025122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.025122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.025122 (E_RNA) where: Base-Base interactions energy: -174.762 where: short stacking energy: -70.889 Base-Backbone interact. energy: -0.125 local terms energy: -80.138658 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -21.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -268.697632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.697632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.697632 (E_RNA) where: Base-Base interactions energy: -188.763 where: short stacking energy: -73.248 Base-Backbone interact. energy: -0.183 local terms energy: -79.750835 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -13.201 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -20.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -236.258339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.258339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.258339 (E_RNA) where: Base-Base interactions energy: -158.477 where: short stacking energy: -64.457 Base-Backbone interact. energy: -0.587 local terms energy: -77.194122 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -18.030 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: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -214.515544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.515544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.515544 (E_RNA) where: Base-Base interactions energy: -136.699 where: short stacking energy: -56.466 Base-Backbone interact. energy: -1.325 local terms energy: -76.491843 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -9.339 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: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -181.685178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.685178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.685178 (E_RNA) where: Base-Base interactions energy: -116.656 where: short stacking energy: -55.669 Base-Backbone interact. energy: -0.444 local terms energy: -64.585450 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -9.217 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: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -99.066897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.066897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.066897 (E_RNA) where: Base-Base interactions energy: -49.330 where: short stacking energy: -19.161 Base-Backbone interact. energy: -0.220 local terms energy: -49.517093 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -12.520 flat angles C4'-P-C4' energy: -7.559 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -1.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -115.133433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.133433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.133433 (E_RNA) where: Base-Base interactions energy: -48.687 where: short stacking energy: -23.270 Base-Backbone interact. energy: -0.726 local terms energy: -65.719754 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -1.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -106.143605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.143605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.143605 (E_RNA) where: Base-Base interactions energy: -55.813 where: short stacking energy: -28.875 Base-Backbone interact. energy: 2.026 local terms energy: -52.356117 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -12.966 flat angles P-C4'-P energy: -7.125 tors. eta vs tors. theta energy: 2.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -106.552065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.552065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.552065 (E_RNA) where: Base-Base interactions energy: -54.003 where: short stacking energy: -28.831 Base-Backbone interact. energy: -0.152 local terms energy: -52.397789 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -12.762 flat angles C4'-P-C4' energy: -10.057 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -3.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -281.298051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.298051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.298051 (E_RNA) where: Base-Base interactions energy: -199.168 where: short stacking energy: -69.044 Base-Backbone interact. energy: -0.448 local terms energy: -81.682397 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -17.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -273.283278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.283278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.283278 (E_RNA) where: Base-Base interactions energy: -189.910 where: short stacking energy: -68.288 Base-Backbone interact. energy: -0.020 local terms energy: -83.353555 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -18.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -232.999576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.999576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.999576 (E_RNA) where: Base-Base interactions energy: -151.113 where: short stacking energy: -70.325 Base-Backbone interact. energy: -0.101 local terms energy: -81.785416 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -18.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -226.872431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.872431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.872431 (E_RNA) where: Base-Base interactions energy: -147.992 where: short stacking energy: -62.584 Base-Backbone interact. energy: -0.317 local terms energy: -78.564140 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -14.317 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -17.630 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: 217 Temperature: 1.100000 Total energy: -229.901857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.901857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.901857 (E_RNA) where: Base-Base interactions energy: -162.702 where: short stacking energy: -52.518 Base-Backbone interact. energy: -0.243 local terms energy: -66.957095 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -12.517 flat angles C4'-P-C4' energy: -9.772 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -12.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -172.040523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.040523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.040523 (E_RNA) where: Base-Base interactions energy: -103.312 where: short stacking energy: -38.706 Base-Backbone interact. energy: -0.055 local terms energy: -68.673674 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -13.527 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -9.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -148.155642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.155642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.155642 (E_RNA) where: Base-Base interactions energy: -87.737 where: short stacking energy: -48.826 Base-Backbone interact. energy: -0.168 local terms energy: -60.250629 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -9.969 flat angles C4'-P-C4' energy: -12.584 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -8.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -93.712950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.712950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.712950 (E_RNA) where: Base-Base interactions energy: -34.478 where: short stacking energy: -20.139 Base-Backbone interact. energy: -0.576 local terms energy: -58.658661 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: 2.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -82.333548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.333548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.333548 (E_RNA) where: Base-Base interactions energy: -35.243 where: short stacking energy: -18.321 Base-Backbone interact. energy: 1.494 local terms energy: -48.584521 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: 2.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -83.589795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.589795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.589795 (E_RNA) where: Base-Base interactions energy: -31.376 where: short stacking energy: -19.732 Base-Backbone interact. energy: -0.551 local terms energy: -51.662418 where: bonds (distance) C4'-P energy: -13.157 bonds (distance) P-C4' energy: -14.418 flat angles C4'-P-C4' energy: -13.455 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -0.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -286.080123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.080123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.080123 (E_RNA) where: Base-Base interactions energy: -213.877 where: short stacking energy: -76.573 Base-Backbone interact. energy: 2.198 local terms energy: -74.401654 where: bonds (distance) C4'-P energy: -11.089 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -7.502 tors. eta vs tors. theta energy: -18.108 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: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -271.948946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.948946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.948946 (E_RNA) where: Base-Base interactions energy: -183.848 where: short stacking energy: -72.806 Base-Backbone interact. energy: 0.466 local terms energy: -88.566610 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -20.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -246.997738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.997738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.997738 (E_RNA) where: Base-Base interactions energy: -156.985 where: short stacking energy: -72.243 Base-Backbone interact. energy: -0.304 local terms energy: -89.709080 where: bonds (distance) C4'-P energy: -12.766 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -21.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -226.341408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.341408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.341408 (E_RNA) where: Base-Base interactions energy: -141.297 where: short stacking energy: -55.957 Base-Backbone interact. energy: -1.057 local terms energy: -83.987034 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -14.946 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -16.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -231.112928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.112928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.112928 (E_RNA) where: Base-Base interactions energy: -163.293 where: short stacking energy: -57.761 Base-Backbone interact. energy: -0.738 local terms energy: -67.081326 where: bonds (distance) C4'-P energy: -10.541 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -14.831 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: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -184.532228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.532228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.532228 (E_RNA) where: Base-Base interactions energy: -112.563 where: short stacking energy: -47.997 Base-Backbone interact. energy: -0.333 local terms energy: -71.636543 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -13.758 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -11.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -158.229466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.229466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.229466 (E_RNA) where: Base-Base interactions energy: -103.112 where: short stacking energy: -38.849 Base-Backbone interact. energy: -0.542 local terms energy: -54.575503 where: bonds (distance) C4'-P energy: -9.403 bonds (distance) P-C4' energy: -13.272 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -4.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -89.268478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.268478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.268478 (E_RNA) where: Base-Base interactions energy: -32.464 where: short stacking energy: -18.612 Base-Backbone interact. energy: -0.261 local terms energy: -56.543655 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -8.151 tors. eta vs tors. theta energy: 3.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -91.248355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.248355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.248355 (E_RNA) where: Base-Base interactions energy: -36.910 where: short stacking energy: -18.784 Base-Backbone interact. energy: -1.101 local terms energy: -53.236714 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -11.650 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: 0.494 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: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -98.561634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.561634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.561634 (E_RNA) where: Base-Base interactions energy: -32.972 where: short stacking energy: -18.361 Base-Backbone interact. energy: -0.307 local terms energy: -65.282692 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -12.056 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: 1, replica: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -285.386092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.386092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.386092 (E_RNA) where: Base-Base interactions energy: -203.926 where: short stacking energy: -64.597 Base-Backbone interact. energy: -0.462 local terms energy: -80.998065 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -15.178 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: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -272.654751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.654751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.654751 (E_RNA) where: Base-Base interactions energy: -187.949 where: short stacking energy: -71.622 Base-Backbone interact. energy: 0.196 local terms energy: -84.901774 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -18.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -226.572605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.572605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.572605 (E_RNA) where: Base-Base interactions energy: -151.410 where: short stacking energy: -69.893 Base-Backbone interact. energy: -0.522 local terms energy: -74.641043 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -12.426 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -18.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -238.939654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.939654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.939654 (E_RNA) where: Base-Base interactions energy: -150.888 where: short stacking energy: -59.373 Base-Backbone interact. energy: -0.143 local terms energy: -87.909264 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -18.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -222.048026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.048026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.048026 (E_RNA) where: Base-Base interactions energy: -150.117 where: short stacking energy: -57.565 Base-Backbone interact. energy: -0.063 local terms energy: -71.868552 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -13.827 flat angles C4'-P-C4' energy: -14.056 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -19.542 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: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -163.316414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.316414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.316414 (E_RNA) where: Base-Base interactions energy: -94.943 where: short stacking energy: -46.704 Base-Backbone interact. energy: 1.568 local terms energy: -69.941915 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -11.216 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -7.756 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: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -200.256810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.256810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.256810 (E_RNA) where: Base-Base interactions energy: -137.967 where: short stacking energy: -61.465 Base-Backbone interact. energy: -0.424 local terms energy: -61.865865 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -6.756 tors. eta vs tors. theta energy: -12.865 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: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -107.047906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.047906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.047906 (E_RNA) where: Base-Base interactions energy: -54.192 where: short stacking energy: -39.686 Base-Backbone interact. energy: -0.045 local terms energy: -52.810154 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -5.559 tors. eta vs tors. theta energy: -4.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -81.474579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.474579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.474579 (E_RNA) where: Base-Base interactions energy: -30.011 where: short stacking energy: -30.011 Base-Backbone interact. energy: -0.734 local terms energy: -50.728770 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -12.507 flat angles C4'-P-C4' energy: -9.383 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -2.457 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: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -83.224305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.224305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.224305 (E_RNA) where: Base-Base interactions energy: -29.210 where: short stacking energy: -18.673 Base-Backbone interact. energy: 0.760 local terms energy: -54.773462 where: bonds (distance) C4'-P energy: -11.984 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -0.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -289.622031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.622031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.622031 (E_RNA) where: Base-Base interactions energy: -207.143 where: short stacking energy: -61.212 Base-Backbone interact. energy: -0.732 local terms energy: -81.746608 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -16.485 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: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -275.551339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.551339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.551339 (E_RNA) where: Base-Base interactions energy: -198.418 where: short stacking energy: -73.845 Base-Backbone interact. energy: -0.539 local terms energy: -76.594294 where: bonds (distance) C4'-P energy: -11.756 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -19.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -240.590524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.590524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.590524 (E_RNA) where: Base-Base interactions energy: -172.960 where: short stacking energy: -44.419 Base-Backbone interact. energy: -1.474 local terms energy: -66.157049 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -14.106 flat angles P-C4'-P energy: -5.330 tors. eta vs tors. theta energy: -11.504 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: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -228.936651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.936651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.936651 (E_RNA) where: Base-Base interactions energy: -147.205 where: short stacking energy: -64.587 Base-Backbone interact. energy: -0.001 local terms energy: -81.729835 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -17.212 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: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -227.680318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.680318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.680318 (E_RNA) where: Base-Base interactions energy: -152.576 where: short stacking energy: -61.606 Base-Backbone interact. energy: -0.574 local terms energy: -74.530045 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -7.288 tors. eta vs tors. theta energy: -17.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -157.580310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.580310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.580310 (E_RNA) where: Base-Base interactions energy: -88.617 where: short stacking energy: -50.911 Base-Backbone interact. energy: -0.373 local terms energy: -68.589971 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -9.589 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -12.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -189.068739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.068739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.068739 (E_RNA) where: Base-Base interactions energy: -123.867 where: short stacking energy: -46.396 Base-Backbone interact. energy: -0.163 local terms energy: -65.038858 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -13.086 flat angles C4'-P-C4' energy: -13.885 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -8.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -94.187510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.187510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.187510 (E_RNA) where: Base-Base interactions energy: -31.802 where: short stacking energy: -26.862 Base-Backbone interact. energy: 0.285 local terms energy: -62.670121 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -3.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -100.348740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.348740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.348740 (E_RNA) where: Base-Base interactions energy: -56.025 where: short stacking energy: -37.935 Base-Backbone interact. energy: 4.028 local terms energy: -48.351567 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -9.339 flat angles P-C4'-P energy: -3.626 tors. eta vs tors. theta energy: -2.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -92.119516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.119516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.119516 (E_RNA) where: Base-Base interactions energy: -36.210 where: short stacking energy: -30.400 Base-Backbone interact. energy: -0.166 local terms energy: -55.743191 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -13.260 flat angles C4'-P-C4' energy: -6.876 flat angles P-C4'-P energy: -14.338 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: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -288.820607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.820607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.820607 (E_RNA) where: Base-Base interactions energy: -204.177 where: short stacking energy: -61.179 Base-Backbone interact. energy: -0.544 local terms energy: -84.099072 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -6.597 tors. eta vs tors. theta energy: -20.674 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: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -273.821444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.821444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.821444 (E_RNA) where: Base-Base interactions energy: -195.860 where: short stacking energy: -70.788 Base-Backbone interact. energy: -0.013 local terms energy: -77.948381 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -19.663 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: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -238.958408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.958408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.958408 (E_RNA) where: Base-Base interactions energy: -161.069 where: short stacking energy: -53.375 Base-Backbone interact. energy: -1.121 local terms energy: -76.768265 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -14.035 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -14.883 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: 221 Temperature: 1.050000 Total energy: -228.848299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.848299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.848299 (E_RNA) where: Base-Base interactions energy: -147.934 where: short stacking energy: -58.155 Base-Backbone interact. energy: -0.084 local terms energy: -80.830714 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -7.785 tors. eta vs tors. theta energy: -19.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -218.129203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.129203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.129203 (E_RNA) where: Base-Base interactions energy: -143.756 where: short stacking energy: -52.295 Base-Backbone interact. energy: -0.234 local terms energy: -74.139473 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -6.606 tors. eta vs tors. theta energy: -15.017 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: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -219.088159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.088159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.088159 (E_RNA) where: Base-Base interactions energy: -145.375 where: short stacking energy: -46.475 Base-Backbone interact. energy: -0.501 local terms energy: -73.212919 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -6.073 tors. eta vs tors. theta energy: -11.422 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: 7, replica: 8 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -144.282686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.282686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.282686 (E_RNA) where: Base-Base interactions energy: -89.751 where: short stacking energy: -36.925 Base-Backbone interact. energy: 0.225 local terms energy: -54.756818 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -13.382 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -6.944 tors. eta vs tors. theta energy: -5.239 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: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -89.670072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.670072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.670072 (E_RNA) where: Base-Base interactions energy: -37.467 where: short stacking energy: -20.661 Base-Backbone interact. energy: -0.518 local terms energy: -51.685528 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -6.733 flat angles C4'-P-C4' energy: -13.749 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -0.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -88.429764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.429764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.429764 (E_RNA) where: Base-Base interactions energy: -30.494 where: short stacking energy: -30.115 Base-Backbone interact. energy: -0.037 local terms energy: -57.897961 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -5.912 tors. eta vs tors. theta energy: -4.127 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: 221 Temperature: 1.350000 Total energy: -77.362520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.362520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.362520 (E_RNA) where: Base-Base interactions energy: -31.272 where: short stacking energy: -20.533 Base-Backbone interact. energy: -0.111 local terms energy: -45.979501 where: bonds (distance) C4'-P energy: -11.215 bonds (distance) P-C4' energy: -11.145 flat angles C4'-P-C4' energy: -14.242 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: 1.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -292.035402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.035402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.035402 (E_RNA) where: Base-Base interactions energy: -212.347 where: short stacking energy: -66.533 Base-Backbone interact. energy: 0.507 local terms energy: -80.195511 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -12.794 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -18.311 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: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -269.899674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.899674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.899674 (E_RNA) where: Base-Base interactions energy: -191.561 where: short stacking energy: -58.354 Base-Backbone interact. energy: -0.399 local terms energy: -77.940201 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -16.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -240.734949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.734949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.734949 (E_RNA) where: Base-Base interactions energy: -158.706 where: short stacking energy: -55.829 Base-Backbone interact. energy: -0.736 local terms energy: -81.293180 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -15.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -232.600826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.600826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.600826 (E_RNA) where: Base-Base interactions energy: -143.557 where: short stacking energy: -60.140 Base-Backbone interact. energy: -0.759 local terms energy: -88.284865 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -18.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -232.985855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.985855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.985855 (E_RNA) where: Base-Base interactions energy: -147.451 where: short stacking energy: -64.360 Base-Backbone interact. energy: -0.154 local terms energy: -85.381135 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -16.813 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: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -224.746280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.746280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.746280 (E_RNA) where: Base-Base interactions energy: -152.484 where: short stacking energy: -45.492 Base-Backbone interact. energy: -0.272 local terms energy: -71.990331 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -10.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -91.755141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.755141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.755141 (E_RNA) where: Base-Base interactions energy: -42.497 where: short stacking energy: -13.548 Base-Backbone interact. energy: 0.326 local terms energy: -49.584469 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -13.204 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: 4.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -102.647997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.647997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.647997 (E_RNA) where: Base-Base interactions energy: -43.746 where: short stacking energy: -35.790 Base-Backbone interact. energy: -0.590 local terms energy: -58.312425 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -5.178 tors. eta vs tors. theta energy: -1.548 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: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -92.843268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.843268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.843268 (E_RNA) where: Base-Base interactions energy: -37.164 where: short stacking energy: -25.517 Base-Backbone interact. energy: -0.322 local terms energy: -55.356888 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: 3.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -80.074218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.074218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.074218 (E_RNA) where: Base-Base interactions energy: -21.267 where: short stacking energy: -21.267 Base-Backbone interact. energy: -0.056 local terms energy: -58.751550 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -5.756 tors. eta vs tors. theta energy: 1.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -279.363683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.363683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.363683 (E_RNA) where: Base-Base interactions energy: -195.154 where: short stacking energy: -58.454 Base-Backbone interact. energy: -0.637 local terms energy: -83.573408 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -17.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -273.068115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.068115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.068115 (E_RNA) where: Base-Base interactions energy: -188.674 where: short stacking energy: -76.034 Base-Backbone interact. energy: -0.014 local terms energy: -84.380842 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -15.986 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: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -238.637084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.637084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.637084 (E_RNA) where: Base-Base interactions energy: -157.866 where: short stacking energy: -57.721 Base-Backbone interact. energy: -0.713 local terms energy: -80.057167 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -15.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -230.764094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.764094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.764094 (E_RNA) where: Base-Base interactions energy: -156.050 where: short stacking energy: -54.090 Base-Backbone interact. energy: -0.237 local terms energy: -74.476644 where: bonds (distance) C4'-P energy: -13.645 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -12.894 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: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -231.555922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.555922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.555922 (E_RNA) where: Base-Base interactions energy: -147.921 where: short stacking energy: -66.759 Base-Backbone interact. energy: -0.008 local terms energy: -83.627595 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -21.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -223.971923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.971923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.971923 (E_RNA) where: Base-Base interactions energy: -138.259 where: short stacking energy: -64.006 Base-Backbone interact. energy: -0.091 local terms energy: -85.622759 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -16.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -122.889440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.889440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.889440 (E_RNA) where: Base-Base interactions energy: -73.104 where: short stacking energy: -30.823 Base-Backbone interact. energy: -0.296 local terms energy: -49.489660 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -11.445 flat angles P-C4'-P energy: -6.877 tors. eta vs tors. theta energy: 0.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -103.052339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.052339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.052339 (E_RNA) where: Base-Base interactions energy: -42.664 where: short stacking energy: -30.526 Base-Backbone interact. energy: -0.131 local terms energy: -60.257394 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -13.390 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -3.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -90.792030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.792030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.792030 (E_RNA) where: Base-Base interactions energy: -26.646 where: short stacking energy: -26.646 Base-Backbone interact. energy: -0.161 local terms energy: -63.985011 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -1.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -88.067002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.067002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.067002 (E_RNA) where: Base-Base interactions energy: -36.999 where: short stacking energy: -28.574 Base-Backbone interact. energy: -0.371 local terms energy: -50.697027 where: bonds (distance) C4'-P energy: -11.969 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -5.088 tors. eta vs tors. theta energy: -1.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -296.364100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.364100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.364100 (E_RNA) where: Base-Base interactions energy: -217.146 where: short stacking energy: -72.225 Base-Backbone interact. energy: -0.341 local terms energy: -78.876950 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -18.270 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: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -275.223347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.223347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.223347 (E_RNA) where: Base-Base interactions energy: -191.175 where: short stacking energy: -71.825 Base-Backbone interact. energy: -0.803 local terms energy: -83.245018 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -13.208 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -20.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -244.085272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.085272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.085272 (E_RNA) where: Base-Base interactions energy: -164.011 where: short stacking energy: -67.429 Base-Backbone interact. energy: -0.925 local terms energy: -79.149967 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -21.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -245.591250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.591250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.591250 (E_RNA) where: Base-Base interactions energy: -168.560 where: short stacking energy: -66.747 Base-Backbone interact. energy: -0.330 local terms energy: -76.701424 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -19.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -231.311595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.311595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.311595 (E_RNA) where: Base-Base interactions energy: -154.754 where: short stacking energy: -65.274 Base-Backbone interact. energy: -0.594 local terms energy: -75.964359 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -12.756 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -20.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -231.588181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.588181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.588181 (E_RNA) where: Base-Base interactions energy: -162.094 where: short stacking energy: -62.206 Base-Backbone interact. energy: -0.016 local terms energy: -69.477987 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -11.067 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -13.416 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: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -133.036279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.036279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.036279 (E_RNA) where: Base-Base interactions energy: -71.008 where: short stacking energy: -37.346 Base-Backbone interact. energy: -0.773 local terms energy: -61.255111 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -4.489 tors. eta vs tors. theta energy: -5.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -91.272740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.272740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.272740 (E_RNA) where: Base-Base interactions energy: -18.631 where: short stacking energy: -18.631 Base-Backbone interact. energy: -0.016 local terms energy: -72.625852 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -2.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -90.725044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.725044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.725044 (E_RNA) where: Base-Base interactions energy: -29.356 where: short stacking energy: -26.237 Base-Backbone interact. energy: 0.816 local terms energy: -62.184689 where: bonds (distance) C4'-P energy: -12.695 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -8.637 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: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -82.569124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.569124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.569124 (E_RNA) where: Base-Base interactions energy: -30.213 where: short stacking energy: -27.824 Base-Backbone interact. energy: -0.531 local terms energy: -51.824691 where: bonds (distance) C4'-P energy: -13.766 bonds (distance) P-C4' energy: -14.421 flat angles C4'-P-C4' energy: -14.240 flat angles P-C4'-P energy: -6.924 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: 1, replica: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -279.228141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.228141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.228141 (E_RNA) where: Base-Base interactions energy: -194.142 where: short stacking energy: -67.209 Base-Backbone interact. energy: -0.273 local terms energy: -84.813824 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -20.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -247.803448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.803448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.803448 (E_RNA) where: Base-Base interactions energy: -165.499 where: short stacking energy: -72.198 Base-Backbone interact. energy: -0.052 local terms energy: -82.251891 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -22.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -270.848382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.848382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.848382 (E_RNA) where: Base-Base interactions energy: -190.180 where: short stacking energy: -72.562 Base-Backbone interact. energy: -0.674 local terms energy: -79.995019 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -18.515 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: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -228.306852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.306852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.306852 (E_RNA) where: Base-Base interactions energy: -155.530 where: short stacking energy: -62.042 Base-Backbone interact. energy: -0.583 local terms energy: -72.193292 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: -16.578 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: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -228.907155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.907155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.907155 (E_RNA) where: Base-Base interactions energy: -147.051 where: short stacking energy: -63.521 Base-Backbone interact. energy: -0.787 local terms energy: -81.069226 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -19.676 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: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -210.739168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.739168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.739168 (E_RNA) where: Base-Base interactions energy: -140.100 where: short stacking energy: -51.724 Base-Backbone interact. energy: -0.175 local terms energy: -70.464783 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -13.705 flat angles P-C4'-P energy: -12.107 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: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -128.360374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.360374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.360374 (E_RNA) where: Base-Base interactions energy: -63.680 where: short stacking energy: -28.645 Base-Backbone interact. energy: -1.518 local terms energy: -63.162535 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -8.289 tors. eta vs tors. theta energy: -3.395 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: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -88.117800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.117800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.117800 (E_RNA) where: Base-Base interactions energy: -29.933 where: short stacking energy: -29.933 Base-Backbone interact. energy: -0.218 local terms energy: -57.967002 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -7.167 tors. eta vs tors. theta energy: -5.045 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: 225 Temperature: 1.300000 Total energy: -97.356944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.356944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.356944 (E_RNA) where: Base-Base interactions energy: -35.609 where: short stacking energy: -25.309 Base-Backbone interact. energy: -0.683 local terms energy: -61.065163 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -5.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -91.074610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.074610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.074610 (E_RNA) where: Base-Base interactions energy: -23.739 where: short stacking energy: -16.615 Base-Backbone interact. energy: -0.971 local terms energy: -66.365455 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -4.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -282.127361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.127361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.127361 (E_RNA) where: Base-Base interactions energy: -199.985 where: short stacking energy: -69.385 Base-Backbone interact. energy: -0.504 local terms energy: -81.638257 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -18.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -245.114268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.114268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.114268 (E_RNA) where: Base-Base interactions energy: -155.213 where: short stacking energy: -62.075 Base-Backbone interact. energy: -0.259 local terms energy: -89.642155 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -22.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -277.610701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.610701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.610701 (E_RNA) where: Base-Base interactions energy: -196.365 where: short stacking energy: -71.290 Base-Backbone interact. energy: -0.105 local terms energy: -81.140016 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -19.215 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: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -227.293142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.293142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.293142 (E_RNA) where: Base-Base interactions energy: -142.881 where: short stacking energy: -60.703 Base-Backbone interact. energy: -0.806 local terms energy: -83.606882 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -18.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -219.533456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.533456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.533456 (E_RNA) where: Base-Base interactions energy: -149.069 where: short stacking energy: -55.124 Base-Backbone interact. energy: -0.061 local terms energy: -70.403188 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -15.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -253.738103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.738103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.738103 (E_RNA) where: Base-Base interactions energy: -190.054 where: short stacking energy: -59.967 Base-Backbone interact. energy: -0.883 local terms energy: -62.800726 where: bonds (distance) C4'-P energy: -11.871 bonds (distance) P-C4' energy: -9.470 flat angles C4'-P-C4' energy: -12.141 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -19.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -114.805794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.805794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.805794 (E_RNA) where: Base-Base interactions energy: -61.917 where: short stacking energy: -25.902 Base-Backbone interact. energy: -0.102 local terms energy: -52.786782 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -12.732 flat angles P-C4'-P energy: -4.292 tors. eta vs tors. theta energy: -0.753 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: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -98.962734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.962734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.962734 (E_RNA) where: Base-Base interactions energy: -53.775 where: short stacking energy: -33.322 Base-Backbone interact. energy: -0.517 local terms energy: -44.670688 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -6.160 flat angles P-C4'-P energy: -3.868 tors. eta vs tors. theta energy: -4.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -87.212826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.212826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.212826 (E_RNA) where: Base-Base interactions energy: -34.898 where: short stacking energy: -27.467 Base-Backbone interact. energy: -0.125 local terms energy: -52.189986 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -10.827 flat angles P-C4'-P energy: -5.243 tors. eta vs tors. theta energy: -3.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -74.397596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.397596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.397596 (E_RNA) where: Base-Base interactions energy: -16.792 where: short stacking energy: -14.255 Base-Backbone interact. energy: -0.151 local terms energy: -57.454657 where: bonds (distance) C4'-P energy: -12.350 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -0.789 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: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -283.728663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.728663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.728663 (E_RNA) where: Base-Base interactions energy: -199.145 where: short stacking energy: -68.403 Base-Backbone interact. energy: -0.503 local terms energy: -84.080694 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -19.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -272.148259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.148259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.148259 (E_RNA) where: Base-Base interactions energy: -193.920 where: short stacking energy: -68.787 Base-Backbone interact. energy: -0.010 local terms energy: -78.218350 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -17.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -249.605012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.605012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.605012 (E_RNA) where: Base-Base interactions energy: -165.542 where: short stacking energy: -57.643 Base-Backbone interact. energy: 0.409 local terms energy: -84.471546 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -18.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -247.633880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.633880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.633880 (E_RNA) where: Base-Base interactions energy: -174.450 where: short stacking energy: -62.093 Base-Backbone interact. energy: -0.104 local terms energy: -73.079277 where: bonds (distance) C4'-P energy: -11.941 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -13.241 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: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -223.909376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.909376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.909376 (E_RNA) where: Base-Base interactions energy: -151.964 where: short stacking energy: -55.997 Base-Backbone interact. energy: -0.235 local terms energy: -71.710614 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -14.113 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: -13.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -230.993966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.993966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.993966 (E_RNA) where: Base-Base interactions energy: -158.268 where: short stacking energy: -55.030 Base-Backbone interact. energy: -0.347 local terms energy: -72.378785 where: bonds (distance) C4'-P energy: -10.562 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -15.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -111.620724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.620724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.620724 (E_RNA) where: Base-Base interactions energy: -52.278 where: short stacking energy: -21.322 Base-Backbone interact. energy: -0.280 local terms energy: -59.062509 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -1.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -109.566498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.566498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.566498 (E_RNA) where: Base-Base interactions energy: -51.218 where: short stacking energy: -30.731 Base-Backbone interact. energy: -0.310 local terms energy: -58.038338 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -10.825 flat angles P-C4'-P energy: -4.826 tors. eta vs tors. theta energy: -4.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -97.393442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.393442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.393442 (E_RNA) where: Base-Base interactions energy: -40.381 where: short stacking energy: -34.251 Base-Backbone interact. energy: 4.986 local terms energy: -61.998052 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -7.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -78.151782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.151782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.151782 (E_RNA) where: Base-Base interactions energy: -29.898 where: short stacking energy: -16.610 Base-Backbone interact. energy: -2.723 local terms energy: -45.531443 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -5.599 tors. eta vs tors. theta energy: 7.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -281.350373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.350373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.350373 (E_RNA) where: Base-Base interactions energy: -200.858 where: short stacking energy: -68.737 Base-Backbone interact. energy: -0.988 local terms energy: -79.504432 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -6.070 tors. eta vs tors. theta energy: -19.633 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: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -273.061042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.061042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.061042 (E_RNA) where: Base-Base interactions energy: -190.297 where: short stacking energy: -70.361 Base-Backbone interact. energy: -0.215 local terms energy: -82.548784 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -15.691 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: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -239.560448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.560448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.560448 (E_RNA) where: Base-Base interactions energy: -160.317 where: short stacking energy: -57.010 Base-Backbone interact. energy: -0.604 local terms energy: -78.639772 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -11.955 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: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -230.186249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.186249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.186249 (E_RNA) where: Base-Base interactions energy: -151.732 where: short stacking energy: -59.198 Base-Backbone interact. energy: -1.044 local terms energy: -77.409714 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -16.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -237.733147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.733147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.733147 (E_RNA) where: Base-Base interactions energy: -171.584 where: short stacking energy: -64.557 Base-Backbone interact. energy: -0.065 local terms energy: -66.084365 where: bonds (distance) C4'-P energy: -9.371 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -13.202 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -11.311 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: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -209.400980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.400980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.400980 (E_RNA) where: Base-Base interactions energy: -132.153 where: short stacking energy: -56.977 Base-Backbone interact. energy: -0.008 local terms energy: -77.239937 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -16.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -92.218272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.218272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.218272 (E_RNA) where: Base-Base interactions energy: -35.427 where: short stacking energy: -22.752 Base-Backbone interact. energy: -0.261 local terms energy: -56.530265 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -10.643 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: 0.172 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: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -115.717523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.717523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.717523 (E_RNA) where: Base-Base interactions energy: -63.650 where: short stacking energy: -29.360 Base-Backbone interact. energy: -0.136 local terms energy: -51.932108 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -13.367 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: 1.524 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: 228 Temperature: 1.300000 Total energy: -137.601983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.601983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.601983 (E_RNA) where: Base-Base interactions energy: -82.003 where: short stacking energy: -29.061 Base-Backbone interact. energy: -0.247 local terms energy: -55.352053 where: bonds (distance) C4'-P energy: -10.039 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -2.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -88.066837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.066837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.066837 (E_RNA) where: Base-Base interactions energy: -29.737 where: short stacking energy: -28.554 Base-Backbone interact. energy: -0.114 local terms energy: -58.215531 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -12.061 flat angles P-C4'-P energy: -7.866 tors. eta vs tors. theta energy: -6.785 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: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -275.655955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.655955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.655955 (E_RNA) where: Base-Base interactions energy: -194.391 where: short stacking energy: -72.348 Base-Backbone interact. energy: -1.043 local terms energy: -80.222071 where: bonds (distance) C4'-P energy: -10.118 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -20.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -268.777198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.777198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.777198 (E_RNA) where: Base-Base interactions energy: -195.407 where: short stacking energy: -71.092 Base-Backbone interact. energy: 1.247 local terms energy: -74.617177 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -13.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -245.822587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.822587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.822587 (E_RNA) where: Base-Base interactions energy: -170.092 where: short stacking energy: -55.822 Base-Backbone interact. energy: -0.779 local terms energy: -74.951873 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -13.173 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -13.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -268.509972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.509972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.509972 (E_RNA) where: Base-Base interactions energy: -189.811 where: short stacking energy: -57.452 Base-Backbone interact. energy: 1.155 local terms energy: -79.854530 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -15.410 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -16.815 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: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -224.191429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.191429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.191429 (E_RNA) where: Base-Base interactions energy: -144.616 where: short stacking energy: -50.333 Base-Backbone interact. energy: -0.400 local terms energy: -79.174826 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -16.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -220.213006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.213006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.213006 (E_RNA) where: Base-Base interactions energy: -142.997 where: short stacking energy: -56.753 Base-Backbone interact. energy: -0.033 local terms energy: -77.183173 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -11.686 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -21.741 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: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -129.953926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.953926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.953926 (E_RNA) where: Base-Base interactions energy: -77.676 where: short stacking energy: -38.994 Base-Backbone interact. energy: -0.409 local terms energy: -51.868785 where: bonds (distance) C4'-P energy: -11.101 bonds (distance) P-C4' energy: -15.186 flat angles C4'-P-C4' energy: -14.014 flat angles P-C4'-P energy: -6.102 tors. eta vs tors. theta energy: -5.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -98.174031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.174031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.174031 (E_RNA) where: Base-Base interactions energy: -41.198 where: short stacking energy: -30.895 Base-Backbone interact. energy: 0.939 local terms energy: -57.914627 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -14.123 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: 0.092 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: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -123.837310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.837310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.837310 (E_RNA) where: Base-Base interactions energy: -65.413 where: short stacking energy: -34.522 Base-Backbone interact. energy: -1.170 local terms energy: -57.254261 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -13.006 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -5.151 tors. eta vs tors. theta energy: -8.239 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: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -99.596724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.596724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.596724 (E_RNA) where: Base-Base interactions energy: -38.467 where: short stacking energy: -18.237 Base-Backbone interact. energy: -0.105 local terms energy: -61.024731 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -4.496 tors. eta vs tors. theta energy: -5.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -270.599629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.599629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.599629 (E_RNA) where: Base-Base interactions energy: -192.374 where: short stacking energy: -70.771 Base-Backbone interact. energy: -0.016 local terms energy: -78.209035 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -16.993 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: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -274.537371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.537371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.537371 (E_RNA) where: Base-Base interactions energy: -192.105 where: short stacking energy: -69.800 Base-Backbone interact. energy: -0.339 local terms energy: -82.093580 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -14.766 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -15.103 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: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -266.665521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.665521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.665521 (E_RNA) where: Base-Base interactions energy: -203.741 where: short stacking energy: -56.829 Base-Backbone interact. energy: 5.984 local terms energy: -68.908753 where: bonds (distance) C4'-P energy: -11.184 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -15.632 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: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -247.871362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.871362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.871362 (E_RNA) where: Base-Base interactions energy: -172.109 where: short stacking energy: -63.751 Base-Backbone interact. energy: -0.260 local terms energy: -75.502243 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: -18.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -209.356182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.356182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.356182 (E_RNA) where: Base-Base interactions energy: -135.915 where: short stacking energy: -52.724 Base-Backbone interact. energy: -0.966 local terms energy: -72.475626 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -12.609 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -13.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -224.225809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.225809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.225809 (E_RNA) where: Base-Base interactions energy: -151.223 where: short stacking energy: -62.577 Base-Backbone interact. energy: -0.015 local terms energy: -72.988478 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -12.547 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: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -102.493133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.493133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.493133 (E_RNA) where: Base-Base interactions energy: -49.651 where: short stacking energy: -42.883 Base-Backbone interact. energy: -0.455 local terms energy: -52.386893 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -3.160 flat angles P-C4'-P energy: -13.382 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: 8, replica: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -93.051972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.051972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.051972 (E_RNA) where: Base-Base interactions energy: -33.322 where: short stacking energy: -26.506 Base-Backbone interact. energy: -0.063 local terms energy: -59.667392 where: bonds (distance) C4'-P energy: -12.822 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -4.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -105.900949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.900949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.900949 (E_RNA) where: Base-Base interactions energy: -45.770 where: short stacking energy: -25.278 Base-Backbone interact. energy: -0.160 local terms energy: -59.970946 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -2.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -83.323947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.323947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.323947 (E_RNA) where: Base-Base interactions energy: -28.315 where: short stacking energy: -24.321 Base-Backbone interact. energy: -0.236 local terms energy: -54.772812 where: bonds (distance) C4'-P energy: -10.914 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -8.326 tors. eta vs tors. theta energy: -1.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -273.379898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.379898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.379898 (E_RNA) where: Base-Base interactions energy: -186.860 where: short stacking energy: -70.382 Base-Backbone interact. energy: -0.582 local terms energy: -85.938113 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -20.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -276.091579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.091579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.091579 (E_RNA) where: Base-Base interactions energy: -197.088 where: short stacking energy: -68.474 Base-Backbone interact. energy: -1.110 local terms energy: -77.892684 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -4.973 tors. eta vs tors. theta energy: -19.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -268.079901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.079901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.079901 (E_RNA) where: Base-Base interactions energy: -192.219 where: short stacking energy: -69.715 Base-Backbone interact. energy: 1.496 local terms energy: -77.356684 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -7.858 tors. eta vs tors. theta energy: -18.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -237.907167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.907167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.907167 (E_RNA) where: Base-Base interactions energy: -152.935 where: short stacking energy: -48.062 Base-Backbone interact. energy: -0.683 local terms energy: -84.289738 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -12.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -220.768719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.768719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.768719 (E_RNA) where: Base-Base interactions energy: -133.829 where: short stacking energy: -61.853 Base-Backbone interact. energy: -0.110 local terms energy: -86.829479 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -21.165 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: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -223.849808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.849808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.849808 (E_RNA) where: Base-Base interactions energy: -144.661 where: short stacking energy: -59.649 Base-Backbone interact. energy: -0.028 local terms energy: -79.160281 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -17.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -95.143384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.143384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.143384 (E_RNA) where: Base-Base interactions energy: -35.585 where: short stacking energy: -31.669 Base-Backbone interact. energy: -0.270 local terms energy: -59.289200 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -6.562 tors. eta vs tors. theta energy: -4.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -101.515076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.515076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.515076 (E_RNA) where: Base-Base interactions energy: -41.551 where: short stacking energy: -30.606 Base-Backbone interact. energy: -0.133 local terms energy: -59.830730 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -8.327 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: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -95.067779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.067779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.067779 (E_RNA) where: Base-Base interactions energy: -32.214 where: short stacking energy: -23.526 Base-Backbone interact. energy: -0.346 local terms energy: -62.508503 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: -1.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -83.186445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.186445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.186445 (E_RNA) where: Base-Base interactions energy: -31.678 where: short stacking energy: -13.891 Base-Backbone interact. energy: 0.006 local terms energy: -51.513664 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -12.198 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -1.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -280.794644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.794644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.794644 (E_RNA) where: Base-Base interactions energy: -197.157 where: short stacking energy: -78.455 Base-Backbone interact. energy: -0.031 local terms energy: -83.606809 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -19.380 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: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -281.130414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.130414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.130414 (E_RNA) where: Base-Base interactions energy: -193.372 where: short stacking energy: -62.399 Base-Backbone interact. energy: -1.117 local terms energy: -86.641424 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -10.802 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: 3, replica: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -267.240589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.240589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.240589 (E_RNA) where: Base-Base interactions energy: -189.061 where: short stacking energy: -63.519 Base-Backbone interact. energy: 0.909 local terms energy: -79.088137 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -14.848 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: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -256.754568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.754568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.754568 (E_RNA) where: Base-Base interactions energy: -181.373 where: short stacking energy: -63.754 Base-Backbone interact. energy: -0.222 local terms energy: -75.159618 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -12.067 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -17.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -232.673903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.673903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.673903 (E_RNA) where: Base-Base interactions energy: -159.197 where: short stacking energy: -61.174 Base-Backbone interact. energy: -0.021 local terms energy: -73.455253 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -15.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -199.789827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.789827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.789827 (E_RNA) where: Base-Base interactions energy: -124.759 where: short stacking energy: -50.533 Base-Backbone interact. energy: -0.762 local terms energy: -74.269298 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -12.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -94.303639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.303639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.303639 (E_RNA) where: Base-Base interactions energy: -34.515 where: short stacking energy: -24.388 Base-Backbone interact. energy: -0.207 local terms energy: -59.580999 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -11.590 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -1.957 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: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -114.414989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.414989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.414989 (E_RNA) where: Base-Base interactions energy: -55.824 where: short stacking energy: -23.153 Base-Backbone interact. energy: -1.109 local terms energy: -57.481447 where: bonds (distance) C4'-P energy: -12.346 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -4.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -88.652707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.652707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.652707 (E_RNA) where: Base-Base interactions energy: -37.040 where: short stacking energy: -24.728 Base-Backbone interact. energy: -0.234 local terms energy: -51.379343 where: bonds (distance) C4'-P energy: -12.140 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: 3.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -94.016680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.016680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.016680 (E_RNA) where: Base-Base interactions energy: -47.812 where: short stacking energy: -28.396 Base-Backbone interact. energy: -0.557 local terms energy: -45.647230 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -7.291 flat angles P-C4'-P energy: -5.773 tors. eta vs tors. theta energy: -3.590 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: 1, replica: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -277.058800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.058800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.058800 (E_RNA) where: Base-Base interactions energy: -193.505 where: short stacking energy: -74.714 Base-Backbone interact. energy: 0.131 local terms energy: -83.685129 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -17.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -272.623277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.623277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.623277 (E_RNA) where: Base-Base interactions energy: -191.701 where: short stacking energy: -70.746 Base-Backbone interact. energy: 0.711 local terms energy: -81.633305 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -17.172 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: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -254.577200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.577200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.577200 (E_RNA) where: Base-Base interactions energy: -174.960 where: short stacking energy: -63.287 Base-Backbone interact. energy: 0.098 local terms energy: -79.714985 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -14.053 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: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -244.845853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.845853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.845853 (E_RNA) where: Base-Base interactions energy: -159.570 where: short stacking energy: -61.723 Base-Backbone interact. energy: -0.392 local terms energy: -84.884199 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -18.093 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: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -235.634096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.634096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.634096 (E_RNA) where: Base-Base interactions energy: -149.076 where: short stacking energy: -58.259 Base-Backbone interact. energy: -0.038 local terms energy: -86.520461 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -15.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -190.681446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.681446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.681446 (E_RNA) where: Base-Base interactions energy: -123.280 where: short stacking energy: -48.113 Base-Backbone interact. energy: -2.839 local terms energy: -64.562303 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -10.007 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: -16.061 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: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -97.399237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.399237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.399237 (E_RNA) where: Base-Base interactions energy: -40.306 where: short stacking energy: -32.612 Base-Backbone interact. energy: -0.172 local terms energy: -56.921238 where: bonds (distance) C4'-P energy: -9.536 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -7.904 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -5.534 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: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -88.352586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.352586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.352586 (E_RNA) where: Base-Base interactions energy: -28.919 where: short stacking energy: -28.919 Base-Backbone interact. energy: -0.372 local terms energy: -59.062515 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -12.722 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -5.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -89.760525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.760525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.760525 (E_RNA) where: Base-Base interactions energy: -41.871 where: short stacking energy: -26.438 Base-Backbone interact. energy: 2.871 local terms energy: -50.760186 where: bonds (distance) C4'-P energy: -12.300 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -10.486 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: 1.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -77.896861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.896861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.896861 (E_RNA) where: Base-Base interactions energy: -25.198 where: short stacking energy: -24.986 Base-Backbone interact. energy: -0.537 local terms energy: -52.161902 where: bonds (distance) C4'-P energy: -12.068 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -5.452 tors. eta vs tors. theta energy: -0.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -276.007390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.007390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.007390 (E_RNA) where: Base-Base interactions energy: -190.930 where: short stacking energy: -80.545 Base-Backbone interact. energy: -0.212 local terms energy: -84.865993 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -17.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -270.574742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.574742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.574742 (E_RNA) where: Base-Base interactions energy: -191.767 where: short stacking energy: -61.233 Base-Backbone interact. energy: -0.724 local terms energy: -78.083522 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -15.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -264.226170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.226170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.226170 (E_RNA) where: Base-Base interactions energy: -178.052 where: short stacking energy: -72.052 Base-Backbone interact. energy: 1.292 local terms energy: -87.466606 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -18.987 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: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -239.513538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.513538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.513538 (E_RNA) where: Base-Base interactions energy: -155.918 where: short stacking energy: -58.063 Base-Backbone interact. energy: -0.149 local terms energy: -83.447151 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -21.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -229.800389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.800389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.800389 (E_RNA) where: Base-Base interactions energy: -164.093 where: short stacking energy: -60.817 Base-Backbone interact. energy: -0.032 local terms energy: -65.675253 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -5.936 tors. eta vs tors. theta energy: -13.866 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: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -177.471742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.471742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.471742 (E_RNA) where: Base-Base interactions energy: -113.073 where: short stacking energy: -43.082 Base-Backbone interact. energy: -0.038 local terms energy: -64.360570 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -12.722 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -11.214 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: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -93.424572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.424572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.424572 (E_RNA) where: Base-Base interactions energy: -41.903 where: short stacking energy: -24.278 Base-Backbone interact. energy: -0.303 local terms energy: -51.218478 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -10.661 flat angles P-C4'-P energy: -6.860 tors. eta vs tors. theta energy: -4.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -94.594248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.594248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.594248 (E_RNA) where: Base-Base interactions energy: -41.961 where: short stacking energy: -24.619 Base-Backbone interact. energy: -0.252 local terms energy: -52.381853 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -11.537 flat angles P-C4'-P energy: -12.531 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: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -94.376013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.376013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.376013 (E_RNA) where: Base-Base interactions energy: -42.767 where: short stacking energy: -24.488 Base-Backbone interact. energy: 0.304 local terms energy: -51.912718 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -9.767 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -4.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -79.716411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.716411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.716411 (E_RNA) where: Base-Base interactions energy: -35.435 where: short stacking energy: -17.491 Base-Backbone interact. energy: -0.109 local terms energy: -44.172416 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -10.262 flat angles P-C4'-P energy: -2.343 tors. eta vs tors. theta energy: 4.614 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: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -277.235212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.235212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.235212 (E_RNA) where: Base-Base interactions energy: -198.067 where: short stacking energy: -72.530 Base-Backbone interact. energy: -0.211 local terms energy: -78.957487 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -16.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -277.552481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.552481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.552481 (E_RNA) where: Base-Base interactions energy: -193.664 where: short stacking energy: -81.943 Base-Backbone interact. energy: -0.715 local terms energy: -83.173252 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -19.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -269.360832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.360832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.360832 (E_RNA) where: Base-Base interactions energy: -188.295 where: short stacking energy: -74.698 Base-Backbone interact. energy: -0.381 local terms energy: -80.684921 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -8.289 tors. eta vs tors. theta energy: -22.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -213.587743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.587743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.587743 (E_RNA) where: Base-Base interactions energy: -145.391 where: short stacking energy: -53.534 Base-Backbone interact. energy: -0.432 local terms energy: -67.765205 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -6.884 tors. eta vs tors. theta energy: -14.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -225.454343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.454343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.454343 (E_RNA) where: Base-Base interactions energy: -153.112 where: short stacking energy: -52.549 Base-Backbone interact. energy: 2.772 local terms energy: -75.115013 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -13.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -166.799451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.799451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.799451 (E_RNA) where: Base-Base interactions energy: -99.067 where: short stacking energy: -35.380 Base-Backbone interact. energy: -0.116 local terms energy: -67.616652 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -5.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -112.581454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.581454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.581454 (E_RNA) where: Base-Base interactions energy: -49.865 where: short stacking energy: -35.578 Base-Backbone interact. energy: -0.001 local terms energy: -62.715713 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -15.919 flat angles C4'-P-C4' energy: -12.231 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -7.382 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: 235 Temperature: 1.250000 Total energy: -110.745694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.745694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.745694 (E_RNA) where: Base-Base interactions energy: -50.468 where: short stacking energy: -27.780 Base-Backbone interact. energy: -0.063 local terms energy: -60.214255 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -4.230 tors. eta vs tors. theta energy: -1.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -77.545418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.545418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.545418 (E_RNA) where: Base-Base interactions energy: -16.812 where: short stacking energy: -17.036 Base-Backbone interact. energy: -0.631 local terms energy: -60.101613 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: 2.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -89.096075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.096075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.096075 (E_RNA) where: Base-Base interactions energy: -31.400 where: short stacking energy: -19.422 Base-Backbone interact. energy: -0.298 local terms energy: -57.398651 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -14.098 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -1.517 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: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -283.176154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.176154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.176154 (E_RNA) where: Base-Base interactions energy: -196.396 where: short stacking energy: -79.142 Base-Backbone interact. energy: -0.188 local terms energy: -86.592702 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -16.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -275.460686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.460686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.460686 (E_RNA) where: Base-Base interactions energy: -196.355 where: short stacking energy: -74.799 Base-Backbone interact. energy: -0.659 local terms energy: -78.446381 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -16.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -260.714021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.714021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.714021 (E_RNA) where: Base-Base interactions energy: -177.418 where: short stacking energy: -70.088 Base-Backbone interact. energy: -0.261 local terms energy: -83.034953 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -18.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -215.914359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.914359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.914359 (E_RNA) where: Base-Base interactions energy: -142.677 where: short stacking energy: -50.416 Base-Backbone interact. energy: -0.217 local terms energy: -73.021162 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -13.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -215.778844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.778844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.778844 (E_RNA) where: Base-Base interactions energy: -147.476 where: short stacking energy: -52.735 Base-Backbone interact. energy: -0.023 local terms energy: -68.280119 where: bonds (distance) C4'-P energy: -12.578 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -13.674 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -14.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -140.864426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.864426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.864426 (E_RNA) where: Base-Base interactions energy: -69.315 where: short stacking energy: -38.257 Base-Backbone interact. energy: -0.375 local terms energy: -71.174290 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -13.714 flat angles P-C4'-P energy: -8.287 tors. eta vs tors. theta energy: -12.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -94.751479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.751479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.751479 (E_RNA) where: Base-Base interactions energy: -35.010 where: short stacking energy: -27.695 Base-Backbone interact. energy: -0.248 local terms energy: -59.493712 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -13.431 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -3.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -98.463793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.463793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.463793 (E_RNA) where: Base-Base interactions energy: -42.757 where: short stacking energy: -22.182 Base-Backbone interact. energy: 3.248 local terms energy: -58.954931 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -12.859 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -0.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -104.803039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.803039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.803039 (E_RNA) where: Base-Base interactions energy: -55.335 where: short stacking energy: -29.456 Base-Backbone interact. energy: -0.235 local terms energy: -49.232563 where: bonds (distance) C4'-P energy: -11.867 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -11.960 flat angles P-C4'-P energy: -6.763 tors. eta vs tors. theta energy: 1.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -87.168280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.168280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.168280 (E_RNA) where: Base-Base interactions energy: -39.051 where: short stacking energy: -29.566 Base-Backbone interact. energy: 0.103 local terms energy: -48.220334 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -12.984 flat angles P-C4'-P energy: -4.186 tors. eta vs tors. theta energy: 0.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -281.724772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.724772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.724772 (E_RNA) where: Base-Base interactions energy: -196.089 where: short stacking energy: -77.413 Base-Backbone interact. energy: -0.063 local terms energy: -85.572842 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -16.704 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: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -271.751096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.751096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.751096 (E_RNA) where: Base-Base interactions energy: -197.597 where: short stacking energy: -69.753 Base-Backbone interact. energy: -0.465 local terms energy: -73.689418 where: bonds (distance) C4'-P energy: -8.862 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -19.619 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -18.260 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: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -254.823446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.823446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.823446 (E_RNA) where: Base-Base interactions energy: -184.516 where: short stacking energy: -66.451 Base-Backbone interact. energy: 1.701 local terms energy: -72.008055 where: bonds (distance) C4'-P energy: -10.724 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -11.442 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: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -212.311871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.311871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.311871 (E_RNA) where: Base-Base interactions energy: -128.414 where: short stacking energy: -54.942 Base-Backbone interact. energy: -0.335 local terms energy: -83.562943 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -19.711 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: 237 Temperature: 1.100000 Total energy: -207.872570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.872570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.872570 (E_RNA) where: Base-Base interactions energy: -134.910 where: short stacking energy: -51.073 Base-Backbone interact. energy: -0.109 local terms energy: -72.853269 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -13.204 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -9.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -133.569260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.569260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.569260 (E_RNA) where: Base-Base interactions energy: -67.216 where: short stacking energy: -35.373 Base-Backbone interact. energy: -0.217 local terms energy: -66.136846 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -15.017 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -6.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -95.014261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.014261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.014261 (E_RNA) where: Base-Base interactions energy: -39.497 where: short stacking energy: -35.951 Base-Backbone interact. energy: -0.085 local terms energy: -55.432999 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -12.754 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -5.397 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: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -117.704220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.704220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.704220 (E_RNA) where: Base-Base interactions energy: -51.502 where: short stacking energy: -26.638 Base-Backbone interact. energy: -0.190 local terms energy: -66.011962 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -4.406 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: 237 Temperature: 1.300000 Total energy: -103.985919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.985919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.985919 (E_RNA) where: Base-Base interactions energy: -49.937 where: short stacking energy: -29.221 Base-Backbone interact. energy: 0.705 local terms energy: -54.753577 where: bonds (distance) C4'-P energy: -10.385 bonds (distance) P-C4' energy: -11.888 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -3.798 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: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -93.388552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.388552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.388552 (E_RNA) where: Base-Base interactions energy: -34.453 where: short stacking energy: -23.388 Base-Backbone interact. energy: -2.605 local terms energy: -56.331340 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -11.960 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: 0.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -279.695052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.695052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.695052 (E_RNA) where: Base-Base interactions energy: -200.169 where: short stacking energy: -71.712 Base-Backbone interact. energy: -0.471 local terms energy: -79.054771 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -16.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -269.511555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.511555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.511555 (E_RNA) where: Base-Base interactions energy: -188.878 where: short stacking energy: -68.007 Base-Backbone interact. energy: -0.331 local terms energy: -80.302425 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -17.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -268.100418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.100418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.100418 (E_RNA) where: Base-Base interactions energy: -183.441 where: short stacking energy: -73.116 Base-Backbone interact. energy: 1.406 local terms energy: -86.065139 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -17.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -229.373912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.373912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.373912 (E_RNA) where: Base-Base interactions energy: -152.106 where: short stacking energy: -65.779 Base-Backbone interact. energy: -0.624 local terms energy: -76.644247 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -18.353 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: 238 Temperature: 1.100000 Total energy: -200.630737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.630737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.630737 (E_RNA) where: Base-Base interactions energy: -136.118 where: short stacking energy: -47.525 Base-Backbone interact. energy: -0.014 local terms energy: -64.498669 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -8.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -124.981953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.981953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.981953 (E_RNA) where: Base-Base interactions energy: -62.110 where: short stacking energy: -24.917 Base-Backbone interact. energy: -0.226 local terms energy: -62.645889 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -13.212 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: 0.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -150.182747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.182747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.182747 (E_RNA) where: Base-Base interactions energy: -87.787 where: short stacking energy: -42.455 Base-Backbone interact. energy: 0.334 local terms energy: -62.729603 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -5.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -88.051062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.051062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.051062 (E_RNA) where: Base-Base interactions energy: -27.679 where: short stacking energy: -25.492 Base-Backbone interact. energy: 0.562 local terms energy: -60.933698 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -12.118 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -3.984 tors. eta vs tors. theta energy: -5.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -112.338880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.338880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.338880 (E_RNA) where: Base-Base interactions energy: -58.132 where: short stacking energy: -7.140 Base-Backbone interact. energy: -1.062 local terms energy: -53.144754 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -12.010 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -10.829 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: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -81.834457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.834457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.834457 (E_RNA) where: Base-Base interactions energy: -20.824 where: short stacking energy: -20.116 Base-Backbone interact. energy: 0.594 local terms energy: -61.604356 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -14.677 flat angles C4'-P-C4' energy: -12.464 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -2.913 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: 239 Temperature: 0.900000 Total energy: -282.995605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.995605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.995605 (E_RNA) where: Base-Base interactions energy: -198.181 where: short stacking energy: -68.266 Base-Backbone interact. energy: -0.222 local terms energy: -84.592474 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -18.845 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: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -274.575294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.575294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.575294 (E_RNA) where: Base-Base interactions energy: -186.344 where: short stacking energy: -70.589 Base-Backbone interact. energy: -0.798 local terms energy: -87.433518 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -12.788 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -18.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -257.897986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.897986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.897986 (E_RNA) where: Base-Base interactions energy: -174.331 where: short stacking energy: -61.211 Base-Backbone interact. energy: -0.155 local terms energy: -83.412691 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -17.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -219.860933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.860933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.860933 (E_RNA) where: Base-Base interactions energy: -140.350 where: short stacking energy: -61.898 Base-Backbone interact. energy: -0.021 local terms energy: -79.489596 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -20.124 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: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -188.220864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.220864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.220864 (E_RNA) where: Base-Base interactions energy: -115.262 where: short stacking energy: -50.087 Base-Backbone interact. energy: -0.543 local terms energy: -72.415586 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -12.371 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -11.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -155.453209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.453209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.453209 (E_RNA) where: Base-Base interactions energy: -86.722 where: short stacking energy: -39.620 Base-Backbone interact. energy: -0.177 local terms energy: -68.554880 where: bonds (distance) C4'-P energy: -9.527 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -12.048 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: 239 Temperature: 1.200000 Total energy: -108.453762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.453762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.453762 (E_RNA) where: Base-Base interactions energy: -47.717 where: short stacking energy: -34.637 Base-Backbone interact. energy: -0.766 local terms energy: -59.970465 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -12.380 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -5.226 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: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -129.036865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.036865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.036865 (E_RNA) where: Base-Base interactions energy: -74.957 where: short stacking energy: -34.934 Base-Backbone interact. energy: 2.232 local terms energy: -56.311744 where: bonds (distance) C4'-P energy: -13.348 bonds (distance) P-C4' energy: -12.224 flat angles C4'-P-C4' energy: -12.325 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -8.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -85.704002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.704002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.704002 (E_RNA) where: Base-Base interactions energy: -21.067 where: short stacking energy: -19.631 Base-Backbone interact. energy: -0.080 local terms energy: -64.556373 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -14.289 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -3.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -74.807874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.807874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.807874 (E_RNA) where: Base-Base interactions energy: -29.159 where: short stacking energy: -14.882 Base-Backbone interact. energy: -1.385 local terms energy: -44.263528 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -10.347 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: 3.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -279.424255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.424255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.424255 (E_RNA) where: Base-Base interactions energy: -191.440 where: short stacking energy: -68.702 Base-Backbone interact. energy: -0.096 local terms energy: -87.887648 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -17.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -272.600721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.600721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.600721 (E_RNA) where: Base-Base interactions energy: -186.099 where: short stacking energy: -76.107 Base-Backbone interact. energy: -0.891 local terms energy: -85.610975 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -18.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -246.714796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.714796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.714796 (E_RNA) where: Base-Base interactions energy: -169.548 where: short stacking energy: -56.992 Base-Backbone interact. energy: -0.391 local terms energy: -76.775883 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -14.382 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: 240 Temperature: 1.050000 Total energy: -239.201836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.201836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.201836 (E_RNA) where: Base-Base interactions energy: -158.767 where: short stacking energy: -61.455 Base-Backbone interact. energy: -0.015 local terms energy: -80.419145 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -19.102 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: 240 Temperature: 1.100000 Total energy: -217.478007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.478007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.478007 (E_RNA) where: Base-Base interactions energy: -144.696 where: short stacking energy: -58.968 Base-Backbone interact. energy: -0.099 local terms energy: -72.682917 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -10.980 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -14.296 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: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -183.164413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.164413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.164413 (E_RNA) where: Base-Base interactions energy: -118.511 where: short stacking energy: -48.023 Base-Backbone interact. energy: -0.087 local terms energy: -64.566968 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -7.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -135.338949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.338949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.338949 (E_RNA) where: Base-Base interactions energy: -72.208 where: short stacking energy: -29.909 Base-Backbone interact. energy: 0.199 local terms energy: -63.330434 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -13.684 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -4.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -105.595145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.595145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.595145 (E_RNA) where: Base-Base interactions energy: -42.625 where: short stacking energy: -36.140 Base-Backbone interact. energy: 0.564 local terms energy: -63.534174 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -6.010 tors. eta vs tors. theta energy: -3.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -85.997388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.997388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.997388 (E_RNA) where: Base-Base interactions energy: -35.118 where: short stacking energy: -26.642 Base-Backbone interact. energy: -0.196 local terms energy: -50.682525 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -11.658 flat angles P-C4'-P energy: -5.636 tors. eta vs tors. theta energy: -2.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -85.396844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.396844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.396844 (E_RNA) where: Base-Base interactions energy: -34.272 where: short stacking energy: -31.642 Base-Backbone interact. energy: 0.050 local terms energy: -51.174611 where: bonds (distance) C4'-P energy: -11.121 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -13.100 flat angles P-C4'-P energy: -7.246 tors. eta vs tors. theta energy: -3.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -279.099626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.099626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.099626 (E_RNA) where: Base-Base interactions energy: -194.013 where: short stacking energy: -68.989 Base-Backbone interact. energy: -0.010 local terms energy: -85.076484 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -16.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -263.309539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.309539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.309539 (E_RNA) where: Base-Base interactions energy: -184.891 where: short stacking energy: -71.430 Base-Backbone interact. energy: -0.306 local terms energy: -78.112721 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -16.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -261.955616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.955616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.955616 (E_RNA) where: Base-Base interactions energy: -178.638 where: short stacking energy: -65.558 Base-Backbone interact. energy: -0.021 local terms energy: -83.295953 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -18.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -229.850352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.850352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.850352 (E_RNA) where: Base-Base interactions energy: -147.786 where: short stacking energy: -57.269 Base-Backbone interact. energy: -0.082 local terms energy: -81.982793 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -22.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -199.258784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.258784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.258784 (E_RNA) where: Base-Base interactions energy: -112.836 where: short stacking energy: -54.789 Base-Backbone interact. energy: -1.077 local terms energy: -85.345217 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -17.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -160.632312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.632312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.632312 (E_RNA) where: Base-Base interactions energy: -88.945 where: short stacking energy: -47.809 Base-Backbone interact. energy: -0.141 local terms energy: -71.546112 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -11.041 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: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -161.080382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.080382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.080382 (E_RNA) where: Base-Base interactions energy: -100.922 where: short stacking energy: -39.919 Base-Backbone interact. energy: -0.088 local terms energy: -60.070253 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -9.316 flat angles P-C4'-P energy: -7.156 tors. eta vs tors. theta energy: -10.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -89.721542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.721542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.721542 (E_RNA) where: Base-Base interactions energy: -43.303 where: short stacking energy: -23.578 Base-Backbone interact. energy: -2.190 local terms energy: -44.227682 where: bonds (distance) C4'-P energy: -12.416 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -9.053 flat angles P-C4'-P energy: -6.513 tors. eta vs tors. theta energy: -1.159 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: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -77.043608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.043608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.043608 (E_RNA) where: Base-Base interactions energy: -25.180 where: short stacking energy: -18.614 Base-Backbone interact. energy: -0.077 local terms energy: -51.786015 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -15.051 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: 2.138 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: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -89.127934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.127934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.127934 (E_RNA) where: Base-Base interactions energy: -39.137 where: short stacking energy: -22.710 Base-Backbone interact. energy: -0.840 local terms energy: -49.150826 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -6.059 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: 1.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -279.881276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.881276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.881276 (E_RNA) where: Base-Base interactions energy: -197.504 where: short stacking energy: -67.556 Base-Backbone interact. energy: 0.988 local terms energy: -83.365470 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -15.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -258.160931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.160931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.160931 (E_RNA) where: Base-Base interactions energy: -179.540 where: short stacking energy: -65.957 Base-Backbone interact. energy: -0.056 local terms energy: -78.564927 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -16.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -264.946709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.946709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.946709 (E_RNA) where: Base-Base interactions energy: -178.753 where: short stacking energy: -73.562 Base-Backbone interact. energy: 0.197 local terms energy: -86.391276 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -22.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -244.398373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.398373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.398373 (E_RNA) where: Base-Base interactions energy: -163.616 where: short stacking energy: -76.253 Base-Backbone interact. energy: 0.309 local terms energy: -81.091933 where: bonds (distance) C4'-P energy: -7.929 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -24.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -214.805739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.805739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.805739 (E_RNA) where: Base-Base interactions energy: -135.135 where: short stacking energy: -68.206 Base-Backbone interact. energy: -0.117 local terms energy: -79.554088 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -16.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -168.262933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.262933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.262933 (E_RNA) where: Base-Base interactions energy: -106.598 where: short stacking energy: -35.787 Base-Backbone interact. energy: -0.697 local terms energy: -60.968001 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -7.995 tors. eta vs tors. theta energy: -3.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -165.752706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.752706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.752706 (E_RNA) where: Base-Base interactions energy: -95.884 where: short stacking energy: -44.923 Base-Backbone interact. energy: -0.542 local terms energy: -69.327030 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -10.073 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: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -100.740225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.740225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.740225 (E_RNA) where: Base-Base interactions energy: -43.370 where: short stacking energy: -28.351 Base-Backbone interact. energy: -0.263 local terms energy: -57.106912 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -12.840 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -8.749 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: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -90.201602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.201602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.201602 (E_RNA) where: Base-Base interactions energy: -32.506 where: short stacking energy: -22.920 Base-Backbone interact. energy: -0.373 local terms energy: -57.322309 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: 0.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -78.594425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.594425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.594425 (E_RNA) where: Base-Base interactions energy: -31.922 where: short stacking energy: -31.922 Base-Backbone interact. energy: -0.026 local terms energy: -46.646954 where: bonds (distance) C4'-P energy: -11.670 bonds (distance) P-C4' energy: -11.429 flat angles C4'-P-C4' energy: -8.888 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -5.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -275.356198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.356198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.356198 (E_RNA) where: Base-Base interactions energy: -189.520 where: short stacking energy: -68.148 Base-Backbone interact. energy: -0.018 local terms energy: -85.818514 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -18.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -274.175560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.175560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.175560 (E_RNA) where: Base-Base interactions energy: -188.908 where: short stacking energy: -65.227 Base-Backbone interact. energy: -0.096 local terms energy: -85.171741 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -19.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -258.812238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.812238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.812238 (E_RNA) where: Base-Base interactions energy: -170.544 where: short stacking energy: -66.356 Base-Backbone interact. energy: -2.032 local terms energy: -86.236636 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -20.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -218.046035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.046035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.046035 (E_RNA) where: Base-Base interactions energy: -148.264 where: short stacking energy: -57.190 Base-Backbone interact. energy: -0.008 local terms energy: -69.774366 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -13.568 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -15.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -214.705362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.705362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.705362 (E_RNA) where: Base-Base interactions energy: -148.934 where: short stacking energy: -46.848 Base-Backbone interact. energy: -0.145 local terms energy: -65.626016 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -14.194 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -14.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -179.887667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.887667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.887667 (E_RNA) where: Base-Base interactions energy: -113.863 where: short stacking energy: -43.662 Base-Backbone interact. energy: 1.172 local terms energy: -67.196397 where: bonds (distance) C4'-P energy: -10.526 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -6.065 tors. eta vs tors. theta energy: -13.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -161.097338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.097338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.097338 (E_RNA) where: Base-Base interactions energy: -102.957 where: short stacking energy: -38.134 Base-Backbone interact. energy: 2.045 local terms energy: -60.185233 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -4.797 tors. eta vs tors. theta energy: -9.528 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: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -98.313221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.313221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.313221 (E_RNA) where: Base-Base interactions energy: -39.970 where: short stacking energy: -30.307 Base-Backbone interact. energy: 0.406 local terms energy: -58.749910 where: bonds (distance) C4'-P energy: -11.204 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -4.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -83.084226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.084226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.084226 (E_RNA) where: Base-Base interactions energy: -25.661 where: short stacking energy: -20.702 Base-Backbone interact. energy: -0.625 local terms energy: -56.798673 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -6.686 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: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -87.464845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.464845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.464845 (E_RNA) where: Base-Base interactions energy: -31.844 where: short stacking energy: -20.102 Base-Backbone interact. energy: -0.602 local terms energy: -55.018312 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: 0.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -283.273716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.273716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.273716 (E_RNA) where: Base-Base interactions energy: -201.463 where: short stacking energy: -82.465 Base-Backbone interact. energy: 2.572 local terms energy: -84.383268 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -18.190 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: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -282.392589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.392589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.392589 (E_RNA) where: Base-Base interactions energy: -200.935 where: short stacking energy: -70.337 Base-Backbone interact. energy: -0.948 local terms energy: -80.509867 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -12.823 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: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -266.211061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.211061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.211061 (E_RNA) where: Base-Base interactions energy: -182.950 where: short stacking energy: -71.485 Base-Backbone interact. energy: -0.026 local terms energy: -83.235421 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -10.873 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: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -227.811863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.811863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.811863 (E_RNA) where: Base-Base interactions energy: -147.756 where: short stacking energy: -55.423 Base-Backbone interact. energy: -0.256 local terms energy: -79.800258 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -16.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -230.591837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.591837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.591837 (E_RNA) where: Base-Base interactions energy: -149.112 where: short stacking energy: -62.934 Base-Backbone interact. energy: -0.327 local terms energy: -81.153158 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -15.597 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: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -162.417317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.417317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.417317 (E_RNA) where: Base-Base interactions energy: -95.542 where: short stacking energy: -33.055 Base-Backbone interact. energy: -0.653 local terms energy: -66.222406 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -6.993 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -5.001 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: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -167.190848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.190848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.190848 (E_RNA) where: Base-Base interactions energy: -109.275 where: short stacking energy: -37.851 Base-Backbone interact. energy: -0.618 local terms energy: -57.297249 where: bonds (distance) C4'-P energy: -2.756 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -7.348 tors. eta vs tors. theta energy: -11.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -102.389804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.389804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.389804 (E_RNA) where: Base-Base interactions energy: -36.234 where: short stacking energy: -21.503 Base-Backbone interact. energy: -0.380 local terms energy: -65.775380 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -0.075 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: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -82.945594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.945594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.945594 (E_RNA) where: Base-Base interactions energy: -34.918 where: short stacking energy: -26.260 Base-Backbone interact. energy: -2.108 local terms energy: -45.919775 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -12.858 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -3.303 tors. eta vs tors. theta energy: 0.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -82.830131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.830131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.830131 (E_RNA) where: Base-Base interactions energy: -28.272 where: short stacking energy: -20.070 Base-Backbone interact. energy: 0.229 local terms energy: -54.786845 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -10.913 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -2.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -283.086892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.086892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.086892 (E_RNA) where: Base-Base interactions energy: -199.013 where: short stacking energy: -78.258 Base-Backbone interact. energy: 1.575 local terms energy: -85.648420 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -19.173 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: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -274.484168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.484168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.484168 (E_RNA) where: Base-Base interactions energy: -186.455 where: short stacking energy: -74.015 Base-Backbone interact. energy: -0.034 local terms energy: -87.994381 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -18.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -269.190937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.190937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.190937 (E_RNA) where: Base-Base interactions energy: -189.648 where: short stacking energy: -71.962 Base-Backbone interact. energy: 0.704 local terms energy: -80.246948 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -20.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -222.926757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.926757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.926757 (E_RNA) where: Base-Base interactions energy: -148.915 where: short stacking energy: -55.347 Base-Backbone interact. energy: 0.449 local terms energy: -74.460327 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -12.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -229.471893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.471893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.471893 (E_RNA) where: Base-Base interactions energy: -145.576 where: short stacking energy: -59.675 Base-Backbone interact. energy: -0.022 local terms energy: -83.873840 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -21.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -153.361488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.361488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.361488 (E_RNA) where: Base-Base interactions energy: -79.851 where: short stacking energy: -40.124 Base-Backbone interact. energy: -0.059 local terms energy: -73.451604 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -11.465 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: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -142.750037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.750037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.750037 (E_RNA) where: Base-Base interactions energy: -80.303 where: short stacking energy: -33.112 Base-Backbone interact. energy: -1.459 local terms energy: -60.987979 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -5.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -99.223842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.223842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.223842 (E_RNA) where: Base-Base interactions energy: -41.638 where: short stacking energy: -28.306 Base-Backbone interact. energy: -0.116 local terms energy: -57.469811 where: bonds (distance) C4'-P energy: -10.823 bonds (distance) P-C4' energy: -13.727 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -5.553 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: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -86.536430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.536430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.536430 (E_RNA) where: Base-Base interactions energy: -35.220 where: short stacking energy: -16.937 Base-Backbone interact. energy: -0.234 local terms energy: -51.082734 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -15.689 flat angles C4'-P-C4' energy: -13.187 flat angles P-C4'-P energy: -9.432 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: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -90.396672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.396672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.396672 (E_RNA) where: Base-Base interactions energy: -31.390 where: short stacking energy: -29.328 Base-Backbone interact. energy: 0.250 local terms energy: -59.256588 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -14.858 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -5.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -277.404342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.404342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.404342 (E_RNA) where: Base-Base interactions energy: -198.696 where: short stacking energy: -76.973 Base-Backbone interact. energy: -0.126 local terms energy: -78.582563 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -17.526 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: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -273.542965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.542965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.542965 (E_RNA) where: Base-Base interactions energy: -189.525 where: short stacking energy: -71.488 Base-Backbone interact. energy: 0.538 local terms energy: -84.556676 where: bonds (distance) C4'-P energy: -11.854 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -19.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -252.821288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.821288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.821288 (E_RNA) where: Base-Base interactions energy: -163.601 where: short stacking energy: -71.981 Base-Backbone interact. energy: -0.041 local terms energy: -89.178473 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -25.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -266.830439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.830439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.830439 (E_RNA) where: Base-Base interactions energy: -187.341 where: short stacking energy: -66.428 Base-Backbone interact. energy: -0.883 local terms energy: -78.606655 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -18.047 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: 246 Temperature: 1.100000 Total energy: -225.150069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.150069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.150069 (E_RNA) where: Base-Base interactions energy: -143.343 where: short stacking energy: -62.496 Base-Backbone interact. energy: -0.307 local terms energy: -81.500349 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -18.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -146.899523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.899523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.899523 (E_RNA) where: Base-Base interactions energy: -76.596 where: short stacking energy: -37.719 Base-Backbone interact. energy: -0.419 local terms energy: -69.884601 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -10.028 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -9.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -101.707243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.707243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.707243 (E_RNA) where: Base-Base interactions energy: -45.990 where: short stacking energy: -18.530 Base-Backbone interact. energy: -0.328 local terms energy: -55.389361 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -13.065 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -7.928 tors. eta vs tors. theta energy: -0.831 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: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -124.222248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.222248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.222248 (E_RNA) where: Base-Base interactions energy: -75.817 where: short stacking energy: -30.026 Base-Backbone interact. energy: -1.103 local terms energy: -47.301973 where: bonds (distance) C4'-P energy: -12.391 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -10.879 flat angles P-C4'-P energy: -6.290 tors. eta vs tors. theta energy: -3.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -89.850280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.850280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.850280 (E_RNA) where: Base-Base interactions energy: -32.206 where: short stacking energy: -26.378 Base-Backbone interact. energy: -0.923 local terms energy: -56.720393 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -6.438 tors. eta vs tors. theta energy: -3.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -95.515495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.515495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.515495 (E_RNA) where: Base-Base interactions energy: -42.784 where: short stacking energy: -27.533 Base-Backbone interact. energy: -0.210 local terms energy: -52.521274 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -12.414 flat angles C4'-P-C4' energy: -13.019 flat angles P-C4'-P energy: -4.993 tors. eta vs tors. theta energy: -4.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -282.229775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.229775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.229775 (E_RNA) where: Base-Base interactions energy: -199.247 where: short stacking energy: -73.739 Base-Backbone interact. energy: -1.647 local terms energy: -81.336400 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -18.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -251.479331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.479331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.479331 (E_RNA) where: Base-Base interactions energy: -164.467 where: short stacking energy: -74.733 Base-Backbone interact. energy: -0.001 local terms energy: -87.011047 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -11.807 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -24.785 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: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -267.337474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.337474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.337474 (E_RNA) where: Base-Base interactions energy: -191.215 where: short stacking energy: -70.890 Base-Backbone interact. energy: 0.613 local terms energy: -76.735267 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -14.858 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -16.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -259.600284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.600284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.600284 (E_RNA) where: Base-Base interactions energy: -178.300 where: short stacking energy: -70.192 Base-Backbone interact. energy: -0.028 local terms energy: -81.272315 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -16.554 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: 247 Temperature: 1.100000 Total energy: -218.201244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.201244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.201244 (E_RNA) where: Base-Base interactions energy: -145.091 where: short stacking energy: -46.386 Base-Backbone interact. energy: -1.047 local terms energy: -72.062625 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -16.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -173.325806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.325806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.325806 (E_RNA) where: Base-Base interactions energy: -108.662 where: short stacking energy: -46.537 Base-Backbone interact. energy: -0.746 local terms energy: -63.917850 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -12.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -97.305666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.305666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.305666 (E_RNA) where: Base-Base interactions energy: -47.064 where: short stacking energy: -28.616 Base-Backbone interact. energy: -0.078 local terms energy: -50.163621 where: bonds (distance) C4'-P energy: -10.319 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -13.037 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -1.601 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: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -100.032040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.032040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.032040 (E_RNA) where: Base-Base interactions energy: -41.817 where: short stacking energy: -26.959 Base-Backbone interact. energy: -0.074 local terms energy: -58.140845 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -12.846 flat angles P-C4'-P energy: -7.955 tors. eta vs tors. theta energy: -0.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -105.280706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.280706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.280706 (E_RNA) where: Base-Base interactions energy: -50.091 where: short stacking energy: -23.042 Base-Backbone interact. energy: -0.785 local terms energy: -54.404844 where: bonds (distance) C4'-P energy: -11.564 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -1.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -89.488859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.488859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.488859 (E_RNA) where: Base-Base interactions energy: -32.240 where: short stacking energy: -20.007 Base-Backbone interact. energy: -0.191 local terms energy: -57.057836 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -11.196 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -1.625 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: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -282.259555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.259555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.259555 (E_RNA) where: Base-Base interactions energy: -200.973 where: short stacking energy: -80.438 Base-Backbone interact. energy: 0.273 local terms energy: -81.558927 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -18.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -239.105945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.105945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.105945 (E_RNA) where: Base-Base interactions energy: -158.106 where: short stacking energy: -63.216 Base-Backbone interact. energy: -0.357 local terms energy: -80.642655 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -13.409 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -21.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -265.605848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.605848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.605848 (E_RNA) where: Base-Base interactions energy: -188.234 where: short stacking energy: -73.434 Base-Backbone interact. energy: 0.476 local terms energy: -77.847198 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -15.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -259.464399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.464399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.464399 (E_RNA) where: Base-Base interactions energy: -185.886 where: short stacking energy: -67.733 Base-Backbone interact. energy: 0.180 local terms energy: -73.758427 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -14.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -217.678834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.678834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.678834 (E_RNA) where: Base-Base interactions energy: -142.719 where: short stacking energy: -51.132 Base-Backbone interact. energy: -0.407 local terms energy: -74.552622 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -18.731 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: 248 Temperature: 1.150000 Total energy: -169.190161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.190161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.190161 (E_RNA) where: Base-Base interactions energy: -98.663 where: short stacking energy: -44.501 Base-Backbone interact. energy: -1.089 local terms energy: -69.437894 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -15.050 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: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -90.453788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.453788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.453788 (E_RNA) where: Base-Base interactions energy: -36.181 where: short stacking energy: -21.196 Base-Backbone interact. energy: -0.093 local terms energy: -54.180363 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -13.292 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -0.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -107.039066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.039066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.039066 (E_RNA) where: Base-Base interactions energy: -53.432 where: short stacking energy: -35.357 Base-Backbone interact. energy: -0.414 local terms energy: -53.193090 where: bonds (distance) C4'-P energy: -10.558 bonds (distance) P-C4' energy: -14.087 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -6.046 tors. eta vs tors. theta energy: -6.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -84.357379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.357379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.357379 (E_RNA) where: Base-Base interactions energy: -28.405 where: short stacking energy: -21.395 Base-Backbone interact. energy: -0.750 local terms energy: -55.202396 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: 3.770 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: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -86.008727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.008727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.008727 (E_RNA) where: Base-Base interactions energy: -33.085 where: short stacking energy: -23.527 Base-Backbone interact. energy: -0.438 local terms energy: -52.485463 where: bonds (distance) C4'-P energy: -6.065 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -2.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -277.904893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.904893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.904893 (E_RNA) where: Base-Base interactions energy: -204.842 where: short stacking energy: -67.348 Base-Backbone interact. energy: -0.871 local terms energy: -72.191395 where: bonds (distance) C4'-P energy: -12.772 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -15.470 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: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -268.462513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.462513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.462513 (E_RNA) where: Base-Base interactions energy: -194.547 where: short stacking energy: -77.561 Base-Backbone interact. energy: 0.462 local terms energy: -74.377495 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -13.925 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -18.578 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: 249 Temperature: 1.000000 Total energy: -227.359527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.359527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.359527 (E_RNA) where: Base-Base interactions energy: -145.462 where: short stacking energy: -61.803 Base-Backbone interact. energy: -0.066 local terms energy: -81.831803 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -19.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -247.063080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.063080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.063080 (E_RNA) where: Base-Base interactions energy: -169.695 where: short stacking energy: -61.198 Base-Backbone interact. energy: -0.678 local terms energy: -76.690826 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -11.453 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -15.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -223.548716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.548716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.548716 (E_RNA) where: Base-Base interactions energy: -147.641 where: short stacking energy: -60.824 Base-Backbone interact. energy: -0.034 local terms energy: -75.873673 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -15.841 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -17.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -165.467642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.467642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.467642 (E_RNA) where: Base-Base interactions energy: -95.961 where: short stacking energy: -44.638 Base-Backbone interact. energy: -0.458 local terms energy: -69.048688 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -3.079 tors. eta vs tors. theta energy: -17.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -95.638694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.638694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.638694 (E_RNA) where: Base-Base interactions energy: -34.546 where: short stacking energy: -26.868 Base-Backbone interact. energy: -0.195 local terms energy: -60.897433 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -12.276 flat angles P-C4'-P energy: -7.564 tors. eta vs tors. theta energy: -6.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -94.665494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.665494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.665494 (E_RNA) where: Base-Base interactions energy: -40.223 where: short stacking energy: -22.028 Base-Backbone interact. energy: 0.106 local terms energy: -54.547929 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -12.431 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: 2.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -106.974927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.974927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.974927 (E_RNA) where: Base-Base interactions energy: -59.951 where: short stacking energy: -24.315 Base-Backbone interact. energy: 2.391 local terms energy: -49.414674 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -12.654 flat angles C4'-P-C4' energy: -13.173 flat angles P-C4'-P energy: -7.883 tors. eta vs tors. theta energy: -2.593 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: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -96.658064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.658064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.658064 (E_RNA) where: Base-Base interactions energy: -41.478 where: short stacking energy: -22.670 Base-Backbone interact. energy: -0.188 local terms energy: -54.992566 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -7.351 tors. eta vs tors. theta energy: -2.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -280.150341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.150341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.150341 (E_RNA) where: Base-Base interactions energy: -191.454 where: short stacking energy: -72.530 Base-Backbone interact. energy: -1.076 local terms energy: -87.619991 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -18.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -272.466731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.466731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.466731 (E_RNA) where: Base-Base interactions energy: -188.275 where: short stacking energy: -68.029 Base-Backbone interact. energy: -0.088 local terms energy: -84.103658 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -18.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -244.986129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.986129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.986129 (E_RNA) where: Base-Base interactions energy: -170.639 where: short stacking energy: -61.249 Base-Backbone interact. energy: 2.005 local terms energy: -76.352806 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -12.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -226.780950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.780950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.780950 (E_RNA) where: Base-Base interactions energy: -154.982 where: short stacking energy: -56.419 Base-Backbone interact. energy: -0.166 local terms energy: -71.633396 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -6.735 tors. eta vs tors. theta energy: -12.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -215.412359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.412359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.412359 (E_RNA) where: Base-Base interactions energy: -140.281 where: short stacking energy: -57.169 Base-Backbone interact. energy: -0.315 local terms energy: -74.816305 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -15.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -151.657371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.657371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.657371 (E_RNA) where: Base-Base interactions energy: -88.408 where: short stacking energy: -32.634 Base-Backbone interact. energy: -0.250 local terms energy: -62.999784 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -13.126 flat angles P-C4'-P energy: -6.776 tors. eta vs tors. theta energy: -9.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -107.165102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.165102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.165102 (E_RNA) where: Base-Base interactions energy: -53.181 where: short stacking energy: -27.666 Base-Backbone interact. energy: -0.361 local terms energy: -53.622834 where: bonds (distance) C4'-P energy: -12.732 bonds (distance) P-C4' energy: -14.513 flat angles C4'-P-C4' energy: -12.124 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -1.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -94.483930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.483930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.483930 (E_RNA) where: Base-Base interactions energy: -42.605 where: short stacking energy: -25.939 Base-Backbone interact. energy: -0.139 local terms energy: -51.739899 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -12.844 flat angles C4'-P-C4' energy: -6.991 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -4.844 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: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -92.838076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.838076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.838076 (E_RNA) where: Base-Base interactions energy: -35.135 where: short stacking energy: -28.607 Base-Backbone interact. energy: -0.052 local terms energy: -57.651081 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -2.781 tors. eta vs tors. theta energy: -0.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -88.852469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.852469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.852469 (E_RNA) where: Base-Base interactions energy: -29.111 where: short stacking energy: -28.981 Base-Backbone interact. energy: 1.303 local terms energy: -61.044917 where: bonds (distance) C4'-P energy: -12.500 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -6.018 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: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -286.345295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.345295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.345295 (E_RNA) where: Base-Base interactions energy: -202.487 where: short stacking energy: -79.761 Base-Backbone interact. energy: -0.728 local terms energy: -83.130020 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -19.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -268.349575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.349575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.349575 (E_RNA) where: Base-Base interactions energy: -183.771 where: short stacking energy: -70.929 Base-Backbone interact. energy: 0.244 local terms energy: -84.822449 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -16.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -262.555071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.555071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.555071 (E_RNA) where: Base-Base interactions energy: -182.258 where: short stacking energy: -68.486 Base-Backbone interact. energy: -0.044 local terms energy: -80.253016 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -11.319 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -18.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -227.706284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.706284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.706284 (E_RNA) where: Base-Base interactions energy: -144.612 where: short stacking energy: -66.468 Base-Backbone interact. energy: 0.297 local terms energy: -83.392076 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -19.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -211.420847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.420847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.420847 (E_RNA) where: Base-Base interactions energy: -131.881 where: short stacking energy: -55.882 Base-Backbone interact. energy: -0.241 local terms energy: -79.299472 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -16.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -117.951931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.951931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.951931 (E_RNA) where: Base-Base interactions energy: -50.012 where: short stacking energy: -30.608 Base-Backbone interact. energy: 1.144 local terms energy: -69.084093 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -8.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -144.566018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.566018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.566018 (E_RNA) where: Base-Base interactions energy: -87.805 where: short stacking energy: -45.904 Base-Backbone interact. energy: 0.807 local terms energy: -57.568459 where: bonds (distance) C4'-P energy: -10.317 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -12.501 flat angles P-C4'-P energy: -6.620 tors. eta vs tors. theta energy: -10.088 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: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -98.554059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.554059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.554059 (E_RNA) where: Base-Base interactions energy: -41.361 where: short stacking energy: -27.154 Base-Backbone interact. energy: -0.230 local terms energy: -56.963258 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -9.655 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -5.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -80.999895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.999895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.999895 (E_RNA) where: Base-Base interactions energy: -22.448 where: short stacking energy: -18.091 Base-Backbone interact. energy: -0.242 local terms energy: -58.310177 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -7.065 tors. eta vs tors. theta energy: 0.744 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: 251 Temperature: 1.350000 Total energy: -95.152701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.152701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.152701 (E_RNA) where: Base-Base interactions energy: -34.608 where: short stacking energy: -29.454 Base-Backbone interact. energy: -0.550 local terms energy: -59.993968 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -10.934 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -4.621 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: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -274.169861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.169861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.169861 (E_RNA) where: Base-Base interactions energy: -192.297 where: short stacking energy: -80.485 Base-Backbone interact. energy: 1.353 local terms energy: -83.225820 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -20.504 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: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -276.718147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.718147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.718147 (E_RNA) where: Base-Base interactions energy: -195.331 where: short stacking energy: -77.810 Base-Backbone interact. energy: -0.761 local terms energy: -80.626367 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -21.539 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: 252 Temperature: 1.000000 Total energy: -266.200505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.200505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.200505 (E_RNA) where: Base-Base interactions energy: -189.622 where: short stacking energy: -77.885 Base-Backbone interact. energy: -1.342 local terms energy: -75.236740 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -13.348 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -16.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -230.391332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.391332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.391332 (E_RNA) where: Base-Base interactions energy: -153.196 where: short stacking energy: -57.374 Base-Backbone interact. energy: 0.961 local terms energy: -78.156066 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -4.304 tors. eta vs tors. theta energy: -17.107 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: 252 Temperature: 1.100000 Total energy: -219.520287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.520287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.520287 (E_RNA) where: Base-Base interactions energy: -146.450 where: short stacking energy: -51.226 Base-Backbone interact. energy: -0.504 local terms energy: -72.566249 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -12.285 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: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -126.459647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.459647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.459647 (E_RNA) where: Base-Base interactions energy: -55.920 where: short stacking energy: -41.275 Base-Backbone interact. energy: -0.203 local terms energy: -70.336655 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -12.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -115.973277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.973277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.973277 (E_RNA) where: Base-Base interactions energy: -62.309 where: short stacking energy: -28.064 Base-Backbone interact. energy: -0.177 local terms energy: -53.487755 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -8.155 flat angles P-C4'-P energy: -7.701 tors. eta vs tors. theta energy: -4.781 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: 252 Temperature: 1.250000 Total energy: -111.266966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.266966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.266966 (E_RNA) where: Base-Base interactions energy: -53.349 where: short stacking energy: -31.943 Base-Backbone interact. energy: -0.245 local terms energy: -57.673489 where: bonds (distance) C4'-P energy: -12.099 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -8.658 tors. eta vs tors. theta energy: -5.590 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: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -87.689487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.689487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.689487 (E_RNA) where: Base-Base interactions energy: -29.049 where: short stacking energy: -15.193 Base-Backbone interact. energy: -0.346 local terms energy: -58.294268 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -4.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -92.253450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.253450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.253450 (E_RNA) where: Base-Base interactions energy: -35.257 where: short stacking energy: -30.170 Base-Backbone interact. energy: -0.036 local terms energy: -56.960563 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -6.588 tors. eta vs tors. theta energy: -3.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -271.679192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.679192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.679192 (E_RNA) where: Base-Base interactions energy: -194.347 where: short stacking energy: -67.174 Base-Backbone interact. energy: -0.057 local terms energy: -77.275214 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -19.632 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: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -274.102836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.102836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.102836 (E_RNA) where: Base-Base interactions energy: -194.329 where: short stacking energy: -70.228 Base-Backbone interact. energy: 1.722 local terms energy: -81.496410 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -19.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -270.616098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.616098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.616098 (E_RNA) where: Base-Base interactions energy: -193.177 where: short stacking energy: -72.176 Base-Backbone interact. energy: -0.042 local terms energy: -77.397062 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -16.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -234.909037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.909037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.909037 (E_RNA) where: Base-Base interactions energy: -158.183 where: short stacking energy: -53.711 Base-Backbone interact. energy: 0.500 local terms energy: -77.226049 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -13.942 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -7.219 tors. eta vs tors. theta energy: -21.365 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: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -229.536837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.536837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.536837 (E_RNA) where: Base-Base interactions energy: -145.764 where: short stacking energy: -64.583 Base-Backbone interact. energy: -0.010 local terms energy: -83.763471 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -23.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -123.899378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.899378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.899378 (E_RNA) where: Base-Base interactions energy: -64.398 where: short stacking energy: -35.196 Base-Backbone interact. energy: -0.119 local terms energy: -59.382647 where: bonds (distance) C4'-P energy: -11.391 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -6.545 tors. eta vs tors. theta energy: -8.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -97.955905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.955905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.955905 (E_RNA) where: Base-Base interactions energy: -40.882 where: short stacking energy: -29.512 Base-Backbone interact. energy: -1.048 local terms energy: -56.025675 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -12.387 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -2.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -84.433658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.433658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.433658 (E_RNA) where: Base-Base interactions energy: -25.240 where: short stacking energy: -24.899 Base-Backbone interact. energy: 0.133 local terms energy: -59.326870 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -9.780 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -5.937 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: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -101.087695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.087695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.087695 (E_RNA) where: Base-Base interactions energy: -41.382 where: short stacking energy: -28.167 Base-Backbone interact. energy: -0.148 local terms energy: -59.557725 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -6.025 tors. eta vs tors. theta energy: -7.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -86.441554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.441554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.441554 (E_RNA) where: Base-Base interactions energy: -30.832 where: short stacking energy: -22.729 Base-Backbone interact. energy: -0.217 local terms energy: -55.392020 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: -1.408 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: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -278.101612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.101612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.101612 (E_RNA) where: Base-Base interactions energy: -191.618 where: short stacking energy: -69.660 Base-Backbone interact. energy: 0.012 local terms energy: -86.495912 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -18.497 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: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -270.575170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.575170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.575170 (E_RNA) where: Base-Base interactions energy: -188.226 where: short stacking energy: -63.550 Base-Backbone interact. energy: 0.030 local terms energy: -82.378918 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -14.551 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: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -276.543023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.543023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.543023 (E_RNA) where: Base-Base interactions energy: -195.156 where: short stacking energy: -75.424 Base-Backbone interact. energy: -0.020 local terms energy: -81.366791 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -20.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -239.506424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.506424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.506424 (E_RNA) where: Base-Base interactions energy: -157.170 where: short stacking energy: -60.194 Base-Backbone interact. energy: -0.003 local terms energy: -82.333506 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -21.230 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: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -228.737534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.737534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.737534 (E_RNA) where: Base-Base interactions energy: -143.090 where: short stacking energy: -58.685 Base-Backbone interact. energy: -0.923 local terms energy: -84.724382 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -21.003 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: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -103.580896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.580896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.580896 (E_RNA) where: Base-Base interactions energy: -50.960 where: short stacking energy: -43.143 Base-Backbone interact. energy: -0.093 local terms energy: -52.527839 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -10.211 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -1.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -112.205713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.205713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.205713 (E_RNA) where: Base-Base interactions energy: -49.697 where: short stacking energy: -21.162 Base-Backbone interact. energy: -0.287 local terms energy: -62.221197 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -6.870 tors. eta vs tors. theta energy: -2.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -104.340945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.340945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.340945 (E_RNA) where: Base-Base interactions energy: -48.555 where: short stacking energy: -20.062 Base-Backbone interact. energy: 1.680 local terms energy: -57.466323 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -13.742 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -12.904 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: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -87.284340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.284340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.284340 (E_RNA) where: Base-Base interactions energy: -34.199 where: short stacking energy: -28.045 Base-Backbone interact. energy: -0.072 local terms energy: -53.013130 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -0.728 tors. eta vs tors. theta energy: -5.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -122.476354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.476354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.476354 (E_RNA) where: Base-Base interactions energy: -65.608 where: short stacking energy: -29.653 Base-Backbone interact. energy: -0.230 local terms energy: -56.638754 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -12.699 flat angles C4'-P-C4' energy: -13.524 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -7.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -276.378700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.378700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.378700 (E_RNA) where: Base-Base interactions energy: -196.927 where: short stacking energy: -71.084 Base-Backbone interact. energy: -0.024 local terms energy: -79.428214 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -13.325 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: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -268.307087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.307087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.307087 (E_RNA) where: Base-Base interactions energy: -189.721 where: short stacking energy: -72.953 Base-Backbone interact. energy: 0.089 local terms energy: -78.674943 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -18.523 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: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -267.486056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.486056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.486056 (E_RNA) where: Base-Base interactions energy: -192.129 where: short stacking energy: -76.948 Base-Backbone interact. energy: 0.338 local terms energy: -75.694761 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -15.835 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: 255 Temperature: 1.050000 Total energy: -230.083079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.083079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.083079 (E_RNA) where: Base-Base interactions energy: -151.027 where: short stacking energy: -54.211 Base-Backbone interact. energy: -0.305 local terms energy: -78.750641 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -13.854 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -17.000 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: 255 Temperature: 1.100000 Total energy: -238.671145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.671145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.671145 (E_RNA) where: Base-Base interactions energy: -155.998 where: short stacking energy: -55.019 Base-Backbone interact. energy: -0.136 local terms energy: -82.536817 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -20.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -107.535400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.535400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.535400 (E_RNA) where: Base-Base interactions energy: -43.233 where: short stacking energy: -43.233 Base-Backbone interact. energy: -0.164 local terms energy: -64.137642 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -7.524 tors. eta vs tors. theta energy: -7.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -104.596978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.596978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.596978 (E_RNA) where: Base-Base interactions energy: -44.663 where: short stacking energy: -26.030 Base-Backbone interact. energy: -0.344 local terms energy: -59.590047 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -13.823 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -3.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -108.690433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.690433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.690433 (E_RNA) where: Base-Base interactions energy: -38.438 where: short stacking energy: -30.166 Base-Backbone interact. energy: -0.215 local terms energy: -70.036959 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -6.364 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: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -78.806071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.806071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.806071 (E_RNA) where: Base-Base interactions energy: -31.712 where: short stacking energy: -22.675 Base-Backbone interact. energy: 0.771 local terms energy: -47.865370 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -8.256 flat angles P-C4'-P energy: -7.436 tors. eta vs tors. theta energy: 0.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -81.455786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.455786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.455786 (E_RNA) where: Base-Base interactions energy: -16.172 where: short stacking energy: -16.172 Base-Backbone interact. energy: -0.479 local terms energy: -64.804816 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -4.878 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: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -284.088420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.088420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.088420 (E_RNA) where: Base-Base interactions energy: -196.125 where: short stacking energy: -68.708 Base-Backbone interact. energy: -0.186 local terms energy: -87.777624 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -19.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -264.691683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.691683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.691683 (E_RNA) where: Base-Base interactions energy: -192.264 where: short stacking energy: -76.452 Base-Backbone interact. energy: -0.519 local terms energy: -71.907780 where: bonds (distance) C4'-P energy: -11.310 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -11.133 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: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -263.575362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.575362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.575362 (E_RNA) where: Base-Base interactions energy: -188.457 where: short stacking energy: -66.189 Base-Backbone interact. energy: -1.020 local terms energy: -74.098908 where: bonds (distance) C4'-P energy: -12.032 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -7.241 tors. eta vs tors. theta energy: -17.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -229.880395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.880395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.880395 (E_RNA) where: Base-Base interactions energy: -158.066 where: short stacking energy: -64.161 Base-Backbone interact. energy: -0.055 local terms energy: -71.759844 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -13.541 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -16.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -222.556382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.556382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.556382 (E_RNA) where: Base-Base interactions energy: -138.850 where: short stacking energy: -54.236 Base-Backbone interact. energy: -0.758 local terms energy: -82.948766 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -18.097 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: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -126.629491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.629491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.629491 (E_RNA) where: Base-Base interactions energy: -69.895 where: short stacking energy: -31.937 Base-Backbone interact. energy: -0.676 local terms energy: -56.058335 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: 2.647 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: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -101.458494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.458494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.458494 (E_RNA) where: Base-Base interactions energy: -40.968 where: short stacking energy: -36.300 Base-Backbone interact. energy: 0.526 local terms energy: -61.016629 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -12.952 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: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -86.783553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.783553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.783553 (E_RNA) where: Base-Base interactions energy: -35.604 where: short stacking energy: -23.588 Base-Backbone interact. energy: -0.232 local terms energy: -50.947438 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -10.191 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -4.756 tors. eta vs tors. theta energy: -2.844 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: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -76.149584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.149584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.149584 (E_RNA) where: Base-Base interactions energy: -17.268 where: short stacking energy: -16.238 Base-Backbone interact. energy: -0.856 local terms energy: -58.025745 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -12.288 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: 3.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -89.693252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.693252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.693252 (E_RNA) where: Base-Base interactions energy: -43.010 where: short stacking energy: -24.398 Base-Backbone interact. energy: -0.353 local terms energy: -46.330165 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -11.630 flat angles C4'-P-C4' energy: -11.520 flat angles P-C4'-P energy: -2.562 tors. eta vs tors. theta energy: -1.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -284.964663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.964663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.964663 (E_RNA) where: Base-Base interactions energy: -200.684 where: short stacking energy: -74.603 Base-Backbone interact. energy: 1.162 local terms energy: -85.441925 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -17.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -274.318671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.318671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.318671 (E_RNA) where: Base-Base interactions energy: -189.127 where: short stacking energy: -62.832 Base-Backbone interact. energy: 0.205 local terms energy: -85.396168 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -17.053 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: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -272.702962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.702962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.702962 (E_RNA) where: Base-Base interactions energy: -186.347 where: short stacking energy: -67.328 Base-Backbone interact. energy: 0.356 local terms energy: -86.712522 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -18.089 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: 257 Temperature: 1.050000 Total energy: -232.605120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.605120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.605120 (E_RNA) where: Base-Base interactions energy: -152.010 where: short stacking energy: -60.734 Base-Backbone interact. energy: -1.084 local terms energy: -79.511792 where: bonds (distance) C4'-P energy: -11.834 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -17.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -234.134160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.134160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.134160 (E_RNA) where: Base-Base interactions energy: -154.749 where: short stacking energy: -61.731 Base-Backbone interact. energy: -0.113 local terms energy: -79.272919 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -13.082 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -18.060 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: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -121.543432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.543432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.543432 (E_RNA) where: Base-Base interactions energy: -57.854 where: short stacking energy: -32.982 Base-Backbone interact. energy: -0.399 local terms energy: -63.290634 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -4.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -104.784849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.784849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.784849 (E_RNA) where: Base-Base interactions energy: -53.845 where: short stacking energy: -33.806 Base-Backbone interact. energy: -0.236 local terms energy: -50.704484 where: bonds (distance) C4'-P energy: -8.149 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: 0.830 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: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -83.504220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.504220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.504220 (E_RNA) where: Base-Base interactions energy: -30.737 where: short stacking energy: -13.635 Base-Backbone interact. energy: -1.023 local terms energy: -51.744602 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -10.809 flat angles P-C4'-P energy: -5.271 tors. eta vs tors. theta energy: 2.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -89.609740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.609740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.609740 (E_RNA) where: Base-Base interactions energy: -33.372 where: short stacking energy: -17.553 Base-Backbone interact. energy: 1.264 local terms energy: -57.502046 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -0.187 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: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -85.717007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.717007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.717007 (E_RNA) where: Base-Base interactions energy: -27.964 where: short stacking energy: -24.318 Base-Backbone interact. energy: -0.234 local terms energy: -57.518748 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -5.602 tors. eta vs tors. theta energy: -2.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -278.836091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.836091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.836091 (E_RNA) where: Base-Base interactions energy: -197.610 where: short stacking energy: -76.771 Base-Backbone interact. energy: -1.196 local terms energy: -80.029705 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -14.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -275.369586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.369586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.369586 (E_RNA) where: Base-Base interactions energy: -187.969 where: short stacking energy: -71.450 Base-Backbone interact. energy: -0.044 local terms energy: -87.356993 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -12.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -267.832669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.832669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.832669 (E_RNA) where: Base-Base interactions energy: -183.789 where: short stacking energy: -70.232 Base-Backbone interact. energy: -0.012 local terms energy: -84.031574 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -19.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -230.977262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.977262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.977262 (E_RNA) where: Base-Base interactions energy: -156.731 where: short stacking energy: -64.159 Base-Backbone interact. energy: -0.502 local terms energy: -73.743613 where: bonds (distance) C4'-P energy: -7.019 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -20.223 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: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -220.972738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.972738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.972738 (E_RNA) where: Base-Base interactions energy: -148.378 where: short stacking energy: -64.196 Base-Backbone interact. energy: -0.144 local terms energy: -72.449963 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -6.261 tors. eta vs tors. theta energy: -15.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -117.920234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.920234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.920234 (E_RNA) where: Base-Base interactions energy: -61.376 where: short stacking energy: -39.365 Base-Backbone interact. energy: -0.126 local terms energy: -56.418040 where: bonds (distance) C4'-P energy: -11.626 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -4.018 tors. eta vs tors. theta energy: -9.517 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: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -97.302137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.302137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.302137 (E_RNA) where: Base-Base interactions energy: -36.559 where: short stacking energy: -23.326 Base-Backbone interact. energy: -1.630 local terms energy: -59.112943 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -8.632 tors. eta vs tors. theta energy: 0.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -90.128919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.128919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.128919 (E_RNA) where: Base-Base interactions energy: -27.822 where: short stacking energy: -27.822 Base-Backbone interact. energy: -0.012 local terms energy: -62.294664 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -6.287 tors. eta vs tors. theta energy: -5.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -92.437737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.437737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.437737 (E_RNA) where: Base-Base interactions energy: -42.246 where: short stacking energy: -18.216 Base-Backbone interact. energy: 0.608 local terms energy: -50.800455 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -7.082 flat angles P-C4'-P energy: -6.642 tors. eta vs tors. theta energy: -2.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -90.888904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.888904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.888904 (E_RNA) where: Base-Base interactions energy: -33.802 where: short stacking energy: -20.235 Base-Backbone interact. energy: -0.506 local terms energy: -56.580780 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -3.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -270.997567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.997567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.997567 (E_RNA) where: Base-Base interactions energy: -189.424 where: short stacking energy: -70.608 Base-Backbone interact. energy: -0.450 local terms energy: -81.123458 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -16.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -279.037087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.037087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.037087 (E_RNA) where: Base-Base interactions energy: -200.762 where: short stacking energy: -71.691 Base-Backbone interact. energy: -0.035 local terms energy: -78.240145 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -16.196 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: 259 Temperature: 1.000000 Total energy: -254.464302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.464302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.464302 (E_RNA) where: Base-Base interactions energy: -176.859 where: short stacking energy: -73.757 Base-Backbone interact. energy: -1.662 local terms energy: -75.943072 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -11.009 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -10.710 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: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -230.666769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.666769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.666769 (E_RNA) where: Base-Base interactions energy: -150.524 where: short stacking energy: -58.720 Base-Backbone interact. energy: -0.192 local terms energy: -79.950251 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -17.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -214.127634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.127634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.127634 (E_RNA) where: Base-Base interactions energy: -146.646 where: short stacking energy: -55.892 Base-Backbone interact. energy: 1.931 local terms energy: -69.412672 where: bonds (distance) C4'-P energy: -12.090 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -6.547 tors. eta vs tors. theta energy: -17.405 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: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -133.320675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.320675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.320675 (E_RNA) where: Base-Base interactions energy: -64.741 where: short stacking energy: -39.742 Base-Backbone interact. energy: -0.130 local terms energy: -68.448794 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -9.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -127.990653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.990653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.990653 (E_RNA) where: Base-Base interactions energy: -64.056 where: short stacking energy: -38.047 Base-Backbone interact. energy: -0.873 local terms energy: -63.061487 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -7.748 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: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -83.772697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.772697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.772697 (E_RNA) where: Base-Base interactions energy: -24.960 where: short stacking energy: -24.960 Base-Backbone interact. energy: 0.032 local terms energy: -58.844786 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -6.282 tors. eta vs tors. theta energy: 0.482 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: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -92.199690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.199690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.199690 (E_RNA) where: Base-Base interactions energy: -40.954 where: short stacking energy: -24.238 Base-Backbone interact. energy: -0.190 local terms energy: -51.055856 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -12.147 flat angles C4'-P-C4' energy: -13.105 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: -6.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -84.545520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.545520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.545520 (E_RNA) where: Base-Base interactions energy: -26.594 where: short stacking energy: -23.754 Base-Backbone interact. energy: -0.154 local terms energy: -57.797399 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -13.277 flat angles P-C4'-P energy: -11.753 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: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -267.465908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.465908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.465908 (E_RNA) where: Base-Base interactions energy: -197.731 where: short stacking energy: -70.766 Base-Backbone interact. energy: -0.015 local terms energy: -69.720873 where: bonds (distance) C4'-P energy: -10.023 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -7.256 tors. eta vs tors. theta energy: -18.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -275.555162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.555162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.555162 (E_RNA) where: Base-Base interactions energy: -194.191 where: short stacking energy: -71.048 Base-Backbone interact. energy: -0.016 local terms energy: -81.348778 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -18.814 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: 260 Temperature: 1.000000 Total energy: -241.936391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.936391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.936391 (E_RNA) where: Base-Base interactions energy: -162.437 where: short stacking energy: -59.736 Base-Backbone interact. energy: -0.109 local terms energy: -79.390465 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -12.547 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -16.545 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: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -256.643510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.643510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.643510 (E_RNA) where: Base-Base interactions energy: -179.383 where: short stacking energy: -66.823 Base-Backbone interact. energy: 0.909 local terms energy: -78.169426 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -14.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -153.088486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.088486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.088486 (E_RNA) where: Base-Base interactions energy: -96.788 where: short stacking energy: -42.807 Base-Backbone interact. energy: 2.811 local terms energy: -59.111446 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -11.599 flat angles P-C4'-P energy: -7.296 tors. eta vs tors. theta energy: -5.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -169.383048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.383048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.383048 (E_RNA) where: Base-Base interactions energy: -107.379 where: short stacking energy: -44.308 Base-Backbone interact. energy: -0.091 local terms energy: -61.912995 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -13.644 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -9.971 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: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -140.978770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.978770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.978770 (E_RNA) where: Base-Base interactions energy: -78.201 where: short stacking energy: -37.424 Base-Backbone interact. energy: 0.430 local terms energy: -63.207076 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -5.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -103.519105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.519105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.519105 (E_RNA) where: Base-Base interactions energy: -46.280 where: short stacking energy: -24.488 Base-Backbone interact. energy: -0.060 local terms energy: -57.179201 where: bonds (distance) C4'-P energy: -11.312 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -12.131 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -6.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -91.846708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.846708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.846708 (E_RNA) where: Base-Base interactions energy: -49.770 where: short stacking energy: -24.732 Base-Backbone interact. energy: -0.637 local terms energy: -41.439200 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -12.549 flat angles C4'-P-C4' energy: -7.376 flat angles P-C4'-P energy: -3.288 tors. eta vs tors. theta energy: -3.196 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: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -78.305221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.305221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.305221 (E_RNA) where: Base-Base interactions energy: -24.232 where: short stacking energy: -23.095 Base-Backbone interact. energy: -0.151 local terms energy: -53.922753 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -10.369 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: 1.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -279.999925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.999925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.999925 (E_RNA) where: Base-Base interactions energy: -194.856 where: short stacking energy: -72.650 Base-Backbone interact. energy: -0.038 local terms energy: -85.106229 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -14.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -274.252112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.252112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.252112 (E_RNA) where: Base-Base interactions energy: -192.224 where: short stacking energy: -78.372 Base-Backbone interact. energy: 0.972 local terms energy: -83.000249 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -18.592 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: 3, replica: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -245.591697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.591697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.591697 (E_RNA) where: Base-Base interactions energy: -162.123 where: short stacking energy: -63.005 Base-Backbone interact. energy: -0.637 local terms energy: -82.831783 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -14.677 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -16.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -264.465053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.465053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.465053 (E_RNA) where: Base-Base interactions energy: -187.803 where: short stacking energy: -69.062 Base-Backbone interact. energy: -0.817 local terms energy: -75.844526 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -17.226 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: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -152.999087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.999087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.999087 (E_RNA) where: Base-Base interactions energy: -85.141 where: short stacking energy: -46.198 Base-Backbone interact. energy: -0.269 local terms energy: -67.589124 where: bonds (distance) C4'-P energy: -13.050 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -10.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -197.941873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.941873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.941873 (E_RNA) where: Base-Base interactions energy: -121.274 where: short stacking energy: -50.142 Base-Backbone interact. energy: -0.505 local terms energy: -76.162760 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -12.362 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: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -146.108807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.108807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.108807 (E_RNA) where: Base-Base interactions energy: -83.803 where: short stacking energy: -39.103 Base-Backbone interact. energy: -1.344 local terms energy: -60.962411 where: bonds (distance) C4'-P energy: -11.464 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -12.303 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -11.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -106.553520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.553520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.553520 (E_RNA) where: Base-Base interactions energy: -47.087 where: short stacking energy: -26.362 Base-Backbone interact. energy: -0.319 local terms energy: -59.147695 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -13.626 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: 0.715 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: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -87.104515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.104515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.104515 (E_RNA) where: Base-Base interactions energy: -34.923 where: short stacking energy: -21.489 Base-Backbone interact. energy: 0.343 local terms energy: -52.524279 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -10.990 flat angles P-C4'-P energy: -8.188 tors. eta vs tors. theta energy: 1.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -92.255418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.255418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.255418 (E_RNA) where: Base-Base interactions energy: -39.692 where: short stacking energy: -32.424 Base-Backbone interact. energy: -0.116 local terms energy: -52.447043 where: bonds (distance) C4'-P energy: -12.500 bonds (distance) P-C4' energy: -13.163 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -6.880 tors. eta vs tors. theta energy: -4.626 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: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -281.965345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.965345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.965345 (E_RNA) where: Base-Base interactions energy: -198.562 where: short stacking energy: -72.032 Base-Backbone interact. energy: -0.073 local terms energy: -83.330722 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -18.050 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: 262 Temperature: 0.950000 Total energy: -269.619398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.619398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.619398 (E_RNA) where: Base-Base interactions energy: -189.473 where: short stacking energy: -74.463 Base-Backbone interact. energy: 0.223 local terms energy: -80.368773 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -15.585 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: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -272.216679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.216679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.216679 (E_RNA) where: Base-Base interactions energy: -197.913 where: short stacking energy: -67.083 Base-Backbone interact. energy: 0.225 local terms energy: -74.528545 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -13.511 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -15.978 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: 262 Temperature: 1.050000 Total energy: -229.740037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.740037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.740037 (E_RNA) where: Base-Base interactions energy: -160.332 where: short stacking energy: -67.533 Base-Backbone interact. energy: -0.177 local terms energy: -69.231651 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -13.533 flat angles C4'-P-C4' energy: -13.175 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: -17.801 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: 262 Temperature: 1.100000 Total energy: -226.121611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.121611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.121611 (E_RNA) where: Base-Base interactions energy: -151.050 where: short stacking energy: -67.436 Base-Backbone interact. energy: -0.231 local terms energy: -74.841183 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -15.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -154.932957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.932957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.932957 (E_RNA) where: Base-Base interactions energy: -93.387 where: short stacking energy: -34.691 Base-Backbone interact. energy: -0.309 local terms energy: -61.236642 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -14.506 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -3.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -134.894417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.894417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.894417 (E_RNA) where: Base-Base interactions energy: -69.375 where: short stacking energy: -43.326 Base-Backbone interact. energy: -0.084 local terms energy: -65.434835 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: -6.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -98.263897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.263897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.263897 (E_RNA) where: Base-Base interactions energy: -46.763 where: short stacking energy: -28.020 Base-Backbone interact. energy: 0.503 local terms energy: -52.003789 where: bonds (distance) C4'-P energy: -9.903 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: 2.894 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: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -86.497526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.497526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.497526 (E_RNA) where: Base-Base interactions energy: -25.962 where: short stacking energy: -25.145 Base-Backbone interact. energy: -0.603 local terms energy: -59.933349 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -1.132 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: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -82.843285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.843285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.843285 (E_RNA) where: Base-Base interactions energy: -27.720 where: short stacking energy: -19.001 Base-Backbone interact. energy: -0.446 local terms energy: -54.677179 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -14.445 flat angles P-C4'-P energy: -9.042 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: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -279.344612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.344612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.344612 (E_RNA) where: Base-Base interactions energy: -191.416 where: short stacking energy: -72.482 Base-Backbone interact. energy: 0.019 local terms energy: -87.947595 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -15.570 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -17.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -272.166760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.166760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.166760 (E_RNA) where: Base-Base interactions energy: -186.841 where: short stacking energy: -74.485 Base-Backbone interact. energy: -1.191 local terms energy: -84.134305 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -6.709 tors. eta vs tors. theta energy: -21.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -268.859119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.859119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.859119 (E_RNA) where: Base-Base interactions energy: -183.086 where: short stacking energy: -70.501 Base-Backbone interact. energy: -0.183 local terms energy: -85.589716 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -15.502 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: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -231.517023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.517023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.517023 (E_RNA) where: Base-Base interactions energy: -151.531 where: short stacking energy: -68.616 Base-Backbone interact. energy: -0.558 local terms energy: -79.427796 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -18.440 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: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -225.777097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.777097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.777097 (E_RNA) where: Base-Base interactions energy: -143.340 where: short stacking energy: -62.746 Base-Backbone interact. energy: -0.411 local terms energy: -82.025307 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -16.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -148.100355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.100355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.100355 (E_RNA) where: Base-Base interactions energy: -77.657 where: short stacking energy: -49.818 Base-Backbone interact. energy: -1.063 local terms energy: -69.380334 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -13.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -90.854866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.854866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.854866 (E_RNA) where: Base-Base interactions energy: -32.964 where: short stacking energy: -16.649 Base-Backbone interact. energy: 0.008 local terms energy: -57.899484 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -0.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -87.795193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.795193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.795193 (E_RNA) where: Base-Base interactions energy: -30.241 where: short stacking energy: -29.443 Base-Backbone interact. energy: -0.195 local terms energy: -57.359640 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -16.140 flat angles C4'-P-C4' energy: -13.231 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -0.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -93.362221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.362221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.362221 (E_RNA) where: Base-Base interactions energy: -48.131 where: short stacking energy: -20.566 Base-Backbone interact. energy: -0.274 local terms energy: -44.957547 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -8.199 flat angles P-C4'-P energy: -1.938 tors. eta vs tors. theta energy: 2.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -76.263999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.263999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.263999 (E_RNA) where: Base-Base interactions energy: -27.711 where: short stacking energy: -9.460 Base-Backbone interact. energy: 1.457 local terms energy: -50.010622 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -6.745 tors. eta vs tors. theta energy: 3.334 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: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -280.477497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.477497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.477497 (E_RNA) where: Base-Base interactions energy: -196.247 where: short stacking energy: -69.790 Base-Backbone interact. energy: 0.396 local terms energy: -84.626394 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -18.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -272.798723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.798723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.798723 (E_RNA) where: Base-Base interactions energy: -196.822 where: short stacking energy: -76.083 Base-Backbone interact. energy: -0.014 local terms energy: -75.962933 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -13.714 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: 3, replica: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -264.475923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.475923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.475923 (E_RNA) where: Base-Base interactions energy: -176.062 where: short stacking energy: -65.654 Base-Backbone interact. energy: -0.606 local terms energy: -87.807714 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -16.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -234.114836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.114836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.114836 (E_RNA) where: Base-Base interactions energy: -164.997 where: short stacking energy: -63.607 Base-Backbone interact. energy: -0.215 local terms energy: -68.903191 where: bonds (distance) C4'-P energy: -11.213 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -12.291 flat angles P-C4'-P energy: -8.379 tors. eta vs tors. theta energy: -20.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -226.079640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.079640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.079640 (E_RNA) where: Base-Base interactions energy: -146.448 where: short stacking energy: -62.320 Base-Backbone interact. energy: -0.289 local terms energy: -79.342466 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -16.592 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: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -162.027153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.027153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.027153 (E_RNA) where: Base-Base interactions energy: -92.508 where: short stacking energy: -41.394 Base-Backbone interact. energy: 1.097 local terms energy: -70.616046 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -9.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -102.678819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.678819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.678819 (E_RNA) where: Base-Base interactions energy: -49.041 where: short stacking energy: -31.604 Base-Backbone interact. energy: 0.045 local terms energy: -53.682544 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -12.166 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -2.972 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: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -110.445321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.445321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.445321 (E_RNA) where: Base-Base interactions energy: -45.309 where: short stacking energy: -22.095 Base-Backbone interact. energy: -0.117 local terms energy: -65.019038 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -0.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -85.516721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.516721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.516721 (E_RNA) where: Base-Base interactions energy: -35.431 where: short stacking energy: -21.378 Base-Backbone interact. energy: -0.186 local terms energy: -49.899139 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -9.685 flat angles P-C4'-P energy: -4.367 tors. eta vs tors. theta energy: 2.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -82.098130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.098130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.098130 (E_RNA) where: Base-Base interactions energy: -27.539 where: short stacking energy: -24.674 Base-Backbone interact. energy: -0.272 local terms energy: -54.287042 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -13.860 flat angles C4'-P-C4' energy: -6.842 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -6.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -281.589088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.589088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.589088 (E_RNA) where: Base-Base interactions energy: -194.674 where: short stacking energy: -73.505 Base-Backbone interact. energy: 0.030 local terms energy: -86.945650 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -15.604 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: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -278.325184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.325184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.325184 (E_RNA) where: Base-Base interactions energy: -200.207 where: short stacking energy: -72.705 Base-Backbone interact. energy: -0.618 local terms energy: -77.500490 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -18.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -261.965847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.965847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.965847 (E_RNA) where: Base-Base interactions energy: -190.329 where: short stacking energy: -70.148 Base-Backbone interact. energy: -0.025 local terms energy: -71.611579 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -13.257 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: 4, replica: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -217.171269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.171269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.171269 (E_RNA) where: Base-Base interactions energy: -141.532 where: short stacking energy: -53.737 Base-Backbone interact. energy: -0.147 local terms energy: -75.492867 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -13.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -209.981838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.981838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.981838 (E_RNA) where: Base-Base interactions energy: -137.407 where: short stacking energy: -58.262 Base-Backbone interact. energy: -0.115 local terms energy: -72.459840 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -14.527 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -17.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -153.531216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.531216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.531216 (E_RNA) where: Base-Base interactions energy: -82.178 where: short stacking energy: -32.168 Base-Backbone interact. energy: 0.158 local terms energy: -71.511627 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -6.354 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: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -94.695054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.695054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.695054 (E_RNA) where: Base-Base interactions energy: -33.875 where: short stacking energy: -33.875 Base-Backbone interact. energy: -0.100 local terms energy: -60.720860 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -13.957 flat angles C4'-P-C4' energy: -12.210 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -6.391 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: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -84.682964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.682964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.682964 (E_RNA) where: Base-Base interactions energy: -32.756 where: short stacking energy: -31.055 Base-Backbone interact. energy: -0.245 local terms energy: -51.681509 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -15.224 flat angles C4'-P-C4' energy: -13.076 flat angles P-C4'-P energy: -6.761 tors. eta vs tors. theta energy: 0.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -122.203865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.203865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.203865 (E_RNA) where: Base-Base interactions energy: -63.255 where: short stacking energy: -34.678 Base-Backbone interact. energy: -0.022 local terms energy: -58.927569 where: bonds (distance) C4'-P energy: -11.017 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -5.365 tors. eta vs tors. theta energy: -7.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -81.866190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.866190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.866190 (E_RNA) where: Base-Base interactions energy: -20.442 where: short stacking energy: -19.370 Base-Backbone interact. energy: -0.274 local terms energy: -61.150167 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -9.230 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -0.122 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: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -279.698158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.698158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.698158 (E_RNA) where: Base-Base interactions energy: -198.989 where: short stacking energy: -74.052 Base-Backbone interact. energy: -0.513 local terms energy: -80.196454 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -18.704 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: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -255.124066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.124066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.124066 (E_RNA) where: Base-Base interactions energy: -172.272 where: short stacking energy: -67.638 Base-Backbone interact. energy: -1.031 local terms energy: -81.820668 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -13.336 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -19.644 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: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -257.538847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.538847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.538847 (E_RNA) where: Base-Base interactions energy: -181.997 where: short stacking energy: -72.798 Base-Backbone interact. energy: -0.133 local terms energy: -75.408636 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -17.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -215.206947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.206947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.206947 (E_RNA) where: Base-Base interactions energy: -145.412 where: short stacking energy: -62.499 Base-Backbone interact. energy: -0.891 local terms energy: -68.904400 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -9.379 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -15.020 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: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -187.739492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.739492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.739492 (E_RNA) where: Base-Base interactions energy: -126.784 where: short stacking energy: -49.502 Base-Backbone interact. energy: -0.249 local terms energy: -60.705948 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -13.961 flat angles P-C4'-P energy: -4.341 tors. eta vs tors. theta energy: -13.664 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: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -155.435255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.435255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.435255 (E_RNA) where: Base-Base interactions energy: -98.584 where: short stacking energy: -44.355 Base-Backbone interact. energy: -0.122 local terms energy: -56.729443 where: bonds (distance) C4'-P energy: -12.139 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -6.096 tors. eta vs tors. theta energy: -3.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -94.596040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.596040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.596040 (E_RNA) where: Base-Base interactions energy: -35.503 where: short stacking energy: -24.132 Base-Backbone interact. energy: -0.269 local terms energy: -58.824027 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -12.999 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -4.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -87.973335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.973335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.973335 (E_RNA) where: Base-Base interactions energy: -34.919 where: short stacking energy: -27.407 Base-Backbone interact. energy: 0.015 local terms energy: -53.070232 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -13.615 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: 2.026 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: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -92.908112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.908112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.908112 (E_RNA) where: Base-Base interactions energy: -35.171 where: short stacking energy: -25.416 Base-Backbone interact. energy: -0.184 local terms energy: -57.553237 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -3.808 tors. eta vs tors. theta energy: 0.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -75.738982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.738982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.738982 (E_RNA) where: Base-Base interactions energy: -32.866 where: short stacking energy: -22.506 Base-Backbone interact. energy: -0.378 local terms energy: -42.495645 where: bonds (distance) C4'-P energy: -9.705 bonds (distance) P-C4' energy: -9.755 flat angles C4'-P-C4' energy: -11.351 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -1.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -278.394018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.394018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.394018 (E_RNA) where: Base-Base interactions energy: -195.632 where: short stacking energy: -75.347 Base-Backbone interact. energy: -0.208 local terms energy: -82.553868 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -19.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -264.266793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.266793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.266793 (E_RNA) where: Base-Base interactions energy: -189.490 where: short stacking energy: -65.999 Base-Backbone interact. energy: 1.267 local terms energy: -76.044128 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -15.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -253.923444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.923444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.923444 (E_RNA) where: Base-Base interactions energy: -179.182 where: short stacking energy: -67.134 Base-Backbone interact. energy: -0.563 local terms energy: -74.178698 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -11.473 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -14.929 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: 267 Temperature: 1.050000 Total energy: -223.717732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.717732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.717732 (E_RNA) where: Base-Base interactions energy: -136.790 where: short stacking energy: -62.877 Base-Backbone interact. energy: -0.064 local terms energy: -86.864038 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -18.568 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: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -193.825691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.825691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.825691 (E_RNA) where: Base-Base interactions energy: -113.242 where: short stacking energy: -54.412 Base-Backbone interact. energy: -0.345 local terms energy: -80.237974 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -14.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -193.137595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.137595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.137595 (E_RNA) where: Base-Base interactions energy: -127.948 where: short stacking energy: -50.666 Base-Backbone interact. energy: -0.145 local terms energy: -65.044666 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -11.362 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -11.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -94.621524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.621524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.621524 (E_RNA) where: Base-Base interactions energy: -37.897 where: short stacking energy: -28.484 Base-Backbone interact. energy: -0.029 local terms energy: -56.694602 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -13.027 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -5.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -88.860761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.860761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.860761 (E_RNA) where: Base-Base interactions energy: -37.859 where: short stacking energy: -24.211 Base-Backbone interact. energy: 0.381 local terms energy: -51.382803 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: 3.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -102.561820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.561820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.561820 (E_RNA) where: Base-Base interactions energy: -34.704 where: short stacking energy: -31.888 Base-Backbone interact. energy: -1.150 local terms energy: -66.708567 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -2.390 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: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -78.325770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.325770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.325770 (E_RNA) where: Base-Base interactions energy: -13.457 where: short stacking energy: -13.457 Base-Backbone interact. energy: 0.100 local terms energy: -64.968329 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -6.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -274.768251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.768251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.768251 (E_RNA) where: Base-Base interactions energy: -189.996 where: short stacking energy: -70.839 Base-Backbone interact. energy: -0.769 local terms energy: -84.003099 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -16.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -263.066051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.066051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.066051 (E_RNA) where: Base-Base interactions energy: -188.210 where: short stacking energy: -66.629 Base-Backbone interact. energy: 0.815 local terms energy: -75.671099 where: bonds (distance) C4'-P energy: -12.599 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -14.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -267.670802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.670802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.670802 (E_RNA) where: Base-Base interactions energy: -184.579 where: short stacking energy: -72.985 Base-Backbone interact. energy: -1.573 local terms energy: -81.518363 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -15.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -231.422928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.422928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.422928 (E_RNA) where: Base-Base interactions energy: -151.154 where: short stacking energy: -55.480 Base-Backbone interact. energy: -0.796 local terms energy: -79.472100 where: bonds (distance) C4'-P energy: -12.739 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -16.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -198.510467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.510467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.510467 (E_RNA) where: Base-Base interactions energy: -132.824 where: short stacking energy: -59.047 Base-Backbone interact. energy: -1.373 local terms energy: -64.312848 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -1.329 tors. eta vs tors. theta energy: -18.636 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: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -174.074206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.074206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.074206 (E_RNA) where: Base-Base interactions energy: -113.586 where: short stacking energy: -51.126 Base-Backbone interact. energy: -0.513 local terms energy: -59.975418 where: bonds (distance) C4'-P energy: -12.069 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -12.927 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: -10.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -95.281089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.281089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.281089 (E_RNA) where: Base-Base interactions energy: -34.882 where: short stacking energy: -28.455 Base-Backbone interact. energy: -0.924 local terms energy: -59.474943 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -1.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -83.317255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.317255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.317255 (E_RNA) where: Base-Base interactions energy: -35.027 where: short stacking energy: -31.510 Base-Backbone interact. energy: -0.091 local terms energy: -48.199048 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -9.616 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -7.847 tors. eta vs tors. theta energy: -0.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -82.085570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.085570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.085570 (E_RNA) where: Base-Base interactions energy: -26.152 where: short stacking energy: -15.182 Base-Backbone interact. energy: -0.191 local terms energy: -55.742930 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -13.053 flat angles P-C4'-P energy: -8.157 tors. eta vs tors. theta energy: 5.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -81.732234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.732234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.732234 (E_RNA) where: Base-Base interactions energy: -22.480 where: short stacking energy: -20.008 Base-Backbone interact. energy: 0.347 local terms energy: -59.599452 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -3.104 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: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -277.418661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.418661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.418661 (E_RNA) where: Base-Base interactions energy: -197.516 where: short stacking energy: -73.670 Base-Backbone interact. energy: -0.419 local terms energy: -79.483809 where: bonds (distance) C4'-P energy: -12.156 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -18.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -270.575053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.575053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.575053 (E_RNA) where: Base-Base interactions energy: -185.242 where: short stacking energy: -66.296 Base-Backbone interact. energy: -0.035 local terms energy: -85.298230 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -18.578 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: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -266.741902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.741902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.741902 (E_RNA) where: Base-Base interactions energy: -192.487 where: short stacking energy: -59.792 Base-Backbone interact. energy: 0.080 local terms energy: -74.335237 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -14.246 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -12.560 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: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -234.990914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.990914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.990914 (E_RNA) where: Base-Base interactions energy: -146.722 where: short stacking energy: -62.716 Base-Backbone interact. energy: -0.175 local terms energy: -88.093864 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -22.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -182.744930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.744930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.744930 (E_RNA) where: Base-Base interactions energy: -114.364 where: short stacking energy: -50.364 Base-Backbone interact. energy: -0.132 local terms energy: -68.249680 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -11.535 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: -13.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -174.965537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.965537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.965537 (E_RNA) where: Base-Base interactions energy: -103.307 where: short stacking energy: -42.289 Base-Backbone interact. energy: -0.958 local terms energy: -70.700513 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -7.093 tors. eta vs tors. theta energy: -9.453 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: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -133.336197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.336197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.336197 (E_RNA) where: Base-Base interactions energy: -71.658 where: short stacking energy: -34.143 Base-Backbone interact. energy: 1.857 local terms energy: -63.535229 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -11.384 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -8.357 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: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -102.685915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.685915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.685915 (E_RNA) where: Base-Base interactions energy: -43.567 where: short stacking energy: -28.692 Base-Backbone interact. energy: -1.316 local terms energy: -57.802397 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -0.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -95.592837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.592837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.592837 (E_RNA) where: Base-Base interactions energy: -35.624 where: short stacking energy: -35.624 Base-Backbone interact. energy: -0.114 local terms energy: -59.855375 where: bonds (distance) C4'-P energy: -11.936 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -5.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -80.114864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.114864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.114864 (E_RNA) where: Base-Base interactions energy: -27.269 where: short stacking energy: -9.226 Base-Backbone interact. energy: -0.104 local terms energy: -52.742391 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -11.636 flat angles P-C4'-P energy: -4.456 tors. eta vs tors. theta energy: -0.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -278.920834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.920834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.920834 (E_RNA) where: Base-Base interactions energy: -193.738 where: short stacking energy: -72.499 Base-Backbone interact. energy: 0.327 local terms energy: -85.509948 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -14.209 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -18.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -266.190693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.190693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.190693 (E_RNA) where: Base-Base interactions energy: -186.221 where: short stacking energy: -69.768 Base-Backbone interact. energy: -0.905 local terms energy: -79.064793 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -14.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -263.949864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.949864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.949864 (E_RNA) where: Base-Base interactions energy: -186.677 where: short stacking energy: -69.570 Base-Backbone interact. energy: -1.848 local terms energy: -75.424407 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -14.020 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: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -219.584035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.584035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.584035 (E_RNA) where: Base-Base interactions energy: -139.718 where: short stacking energy: -52.708 Base-Backbone interact. energy: -0.246 local terms energy: -79.620184 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -12.079 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -17.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -178.684172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.684172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.684172 (E_RNA) where: Base-Base interactions energy: -111.248 where: short stacking energy: -46.744 Base-Backbone interact. energy: -0.115 local terms energy: -67.321232 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -11.272 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -11.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -153.985151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.985151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.985151 (E_RNA) where: Base-Base interactions energy: -93.017 where: short stacking energy: -44.002 Base-Backbone interact. energy: -0.076 local terms energy: -60.891379 where: bonds (distance) C4'-P energy: -12.288 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -5.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -106.529805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.529805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.529805 (E_RNA) where: Base-Base interactions energy: -44.822 where: short stacking energy: -21.954 Base-Backbone interact. energy: -0.682 local terms energy: -61.025313 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -0.159 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: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -114.049076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.049076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.049076 (E_RNA) where: Base-Base interactions energy: -52.003 where: short stacking energy: -27.357 Base-Backbone interact. energy: -0.264 local terms energy: -61.782124 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -10.527 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: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -93.400739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.400739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.400739 (E_RNA) where: Base-Base interactions energy: -33.574 where: short stacking energy: -20.720 Base-Backbone interact. energy: 0.309 local terms energy: -60.136148 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -14.203 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -2.876 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: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -81.585526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.585526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.585526 (E_RNA) where: Base-Base interactions energy: -38.002 where: short stacking energy: -29.112 Base-Backbone interact. energy: -0.072 local terms energy: -43.511317 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -13.832 flat angles C4'-P-C4' energy: -10.005 flat angles P-C4'-P energy: -1.448 tors. eta vs tors. theta energy: 0.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -277.648020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.648020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.648020 (E_RNA) where: Base-Base interactions energy: -195.397 where: short stacking energy: -74.742 Base-Backbone interact. energy: -0.739 local terms energy: -81.511390 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -15.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -274.826438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.826438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.826438 (E_RNA) where: Base-Base interactions energy: -192.641 where: short stacking energy: -77.488 Base-Backbone interact. energy: -0.058 local terms energy: -82.127542 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -21.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -270.901287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.901287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.901287 (E_RNA) where: Base-Base interactions energy: -190.634 where: short stacking energy: -70.889 Base-Backbone interact. energy: -0.545 local terms energy: -79.721897 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -16.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -228.604072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.604072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.604072 (E_RNA) where: Base-Base interactions energy: -146.890 where: short stacking energy: -66.802 Base-Backbone interact. energy: -0.076 local terms energy: -81.638556 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -20.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -219.139879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.139879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.139879 (E_RNA) where: Base-Base interactions energy: -144.207 where: short stacking energy: -62.664 Base-Backbone interact. energy: -0.585 local terms energy: -74.347445 where: bonds (distance) C4'-P energy: -11.746 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -11.842 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -19.652 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: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -170.558107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.558107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.558107 (E_RNA) where: Base-Base interactions energy: -100.886 where: short stacking energy: -44.303 Base-Backbone interact. energy: 2.563 local terms energy: -72.235123 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -11.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -92.975750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.975750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.975750 (E_RNA) where: Base-Base interactions energy: -33.443 where: short stacking energy: -26.359 Base-Backbone interact. energy: -0.710 local terms energy: -58.823099 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -7.403 tors. eta vs tors. theta energy: -2.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -89.325577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.325577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.325577 (E_RNA) where: Base-Base interactions energy: -28.520 where: short stacking energy: -26.821 Base-Backbone interact. energy: -0.398 local terms energy: -60.407405 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -8.685 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: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -87.875165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.875165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.875165 (E_RNA) where: Base-Base interactions energy: -23.375 where: short stacking energy: -18.580 Base-Backbone interact. energy: -0.199 local terms energy: -64.301452 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -3.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -87.439883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.439883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.439883 (E_RNA) where: Base-Base interactions energy: -39.052 where: short stacking energy: -32.775 Base-Backbone interact. energy: 0.698 local terms energy: -49.085663 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -11.875 flat angles P-C4'-P energy: -5.216 tors. eta vs tors. theta energy: -4.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -270.670778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.670778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.670778 (E_RNA) where: Base-Base interactions energy: -185.895 where: short stacking energy: -68.392 Base-Backbone interact. energy: -0.176 local terms energy: -84.599788 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -19.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -277.029598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.029598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.029598 (E_RNA) where: Base-Base interactions energy: -185.340 where: short stacking energy: -72.893 Base-Backbone interact. energy: -1.136 local terms energy: -90.553564 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -19.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -250.954861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.954861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.954861 (E_RNA) where: Base-Base interactions energy: -169.755 where: short stacking energy: -77.052 Base-Backbone interact. energy: -0.018 local terms energy: -81.182660 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -20.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -257.741482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.741482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.741482 (E_RNA) where: Base-Base interactions energy: -186.037 where: short stacking energy: -72.323 Base-Backbone interact. energy: -0.019 local terms energy: -71.685284 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -6.156 tors. eta vs tors. theta energy: -18.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -207.049427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.049427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.049427 (E_RNA) where: Base-Base interactions energy: -129.028 where: short stacking energy: -54.423 Base-Backbone interact. energy: 0.323 local terms energy: -78.344799 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -14.270 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -12.148 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: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -167.716370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.716370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.716370 (E_RNA) where: Base-Base interactions energy: -102.489 where: short stacking energy: -39.921 Base-Backbone interact. energy: -1.676 local terms energy: -63.551171 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -6.012 tors. eta vs tors. theta energy: -9.024 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: 272 Temperature: 1.200000 Total energy: -95.952086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.952086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.952086 (E_RNA) where: Base-Base interactions energy: -35.069 where: short stacking energy: -35.069 Base-Backbone interact. energy: -0.019 local terms energy: -60.864470 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: 2.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -95.218262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.218262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.218262 (E_RNA) where: Base-Base interactions energy: -38.067 where: short stacking energy: -23.817 Base-Backbone interact. energy: 1.578 local terms energy: -58.729082 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: 1.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -128.046859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.046859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.046859 (E_RNA) where: Base-Base interactions energy: -56.253 where: short stacking energy: -40.177 Base-Backbone interact. energy: -1.005 local terms energy: -70.788960 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -14.066 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -12.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -72.800114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.800114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.800114 (E_RNA) where: Base-Base interactions energy: -26.159 where: short stacking energy: -15.132 Base-Backbone interact. energy: -0.246 local terms energy: -46.395667 where: bonds (distance) C4'-P energy: -10.334 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -6.012 tors. eta vs tors. theta energy: 3.471 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: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -278.633481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.633481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.633481 (E_RNA) where: Base-Base interactions energy: -196.719 where: short stacking energy: -77.400 Base-Backbone interact. energy: 0.933 local terms energy: -82.847010 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -12.088 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -19.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -272.443721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.443721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.443721 (E_RNA) where: Base-Base interactions energy: -187.521 where: short stacking energy: -73.282 Base-Backbone interact. energy: -0.050 local terms energy: -84.872115 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -19.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -259.516397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.516397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.516397 (E_RNA) where: Base-Base interactions energy: -179.689 where: short stacking energy: -54.866 Base-Backbone interact. energy: -0.217 local terms energy: -79.611112 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -18.790 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: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -263.208014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.208014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.208014 (E_RNA) where: Base-Base interactions energy: -184.118 where: short stacking energy: -69.018 Base-Backbone interact. energy: 0.704 local terms energy: -79.793687 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -17.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -220.814570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.814570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.814570 (E_RNA) where: Base-Base interactions energy: -146.187 where: short stacking energy: -47.826 Base-Backbone interact. energy: 4.769 local terms energy: -79.396609 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -17.673 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: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -184.410433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.410433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.410433 (E_RNA) where: Base-Base interactions energy: -112.999 where: short stacking energy: -43.915 Base-Backbone interact. energy: -0.135 local terms energy: -71.276813 where: bonds (distance) C4'-P energy: -13.348 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -10.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -93.920698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.920698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.920698 (E_RNA) where: Base-Base interactions energy: -33.591 where: short stacking energy: -28.212 Base-Backbone interact. energy: 0.666 local terms energy: -60.996344 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -11.123 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -4.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -82.776002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.776002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.776002 (E_RNA) where: Base-Base interactions energy: -22.436 where: short stacking energy: -20.404 Base-Backbone interact. energy: 1.166 local terms energy: -61.506352 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -2.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -85.940221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.940221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.940221 (E_RNA) where: Base-Base interactions energy: -41.978 where: short stacking energy: -27.208 Base-Backbone interact. energy: -0.041 local terms energy: -43.920922 where: bonds (distance) C4'-P energy: -7.999 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -3.947 tors. eta vs tors. theta energy: 0.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -92.169294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.169294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.169294 (E_RNA) where: Base-Base interactions energy: -43.634 where: short stacking energy: -18.707 Base-Backbone interact. energy: -0.251 local terms energy: -48.284015 where: bonds (distance) C4'-P energy: -11.685 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -8.257 tors. eta vs tors. theta energy: 1.541 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: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -288.373969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.373969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.373969 (E_RNA) where: Base-Base interactions energy: -200.595 where: short stacking energy: -78.908 Base-Backbone interact. energy: -0.005 local terms energy: -87.774564 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -19.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -276.106085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.106085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.106085 (E_RNA) where: Base-Base interactions energy: -191.075 where: short stacking energy: -71.683 Base-Backbone interact. energy: -1.106 local terms energy: -83.925132 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -20.140 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: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -269.485795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.485795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.485795 (E_RNA) where: Base-Base interactions energy: -189.854 where: short stacking energy: -63.130 Base-Backbone interact. energy: -0.050 local terms energy: -79.581790 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -15.186 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -15.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -261.494660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.494660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.494660 (E_RNA) where: Base-Base interactions energy: -176.055 where: short stacking energy: -56.904 Base-Backbone interact. energy: -0.111 local terms energy: -85.328527 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -15.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -232.500707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.500707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.500707 (E_RNA) where: Base-Base interactions energy: -155.271 where: short stacking energy: -62.663 Base-Backbone interact. energy: -1.041 local terms energy: -76.188242 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -11.549 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -19.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -157.502472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.502472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.502472 (E_RNA) where: Base-Base interactions energy: -87.075 where: short stacking energy: -41.993 Base-Backbone interact. energy: -0.010 local terms energy: -70.417063 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -13.451 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -10.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -147.166694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.166694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.166694 (E_RNA) where: Base-Base interactions energy: -76.090 where: short stacking energy: -33.878 Base-Backbone interact. energy: -1.128 local terms energy: -69.949113 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -7.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -87.971438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.971438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.971438 (E_RNA) where: Base-Base interactions energy: -37.623 where: short stacking energy: -33.885 Base-Backbone interact. energy: -0.781 local terms energy: -49.567864 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -12.691 flat angles P-C4'-P energy: -3.299 tors. eta vs tors. theta energy: -2.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -99.521814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.521814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.521814 (E_RNA) where: Base-Base interactions energy: -50.790 where: short stacking energy: -25.100 Base-Backbone interact. energy: -0.182 local terms energy: -48.549679 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -9.391 flat angles C4'-P-C4' energy: -16.085 flat angles P-C4'-P energy: -4.617 tors. eta vs tors. theta energy: -1.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -100.336348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.336348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.336348 (E_RNA) where: Base-Base interactions energy: -43.673 where: short stacking energy: -33.611 Base-Backbone interact. energy: -0.324 local terms energy: -56.339816 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -11.685 flat angles C4'-P-C4' energy: -12.829 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -5.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -282.250401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.250401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.250401 (E_RNA) where: Base-Base interactions energy: -190.284 where: short stacking energy: -78.134 Base-Backbone interact. energy: -0.029 local terms energy: -91.937679 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -19.044 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: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -268.867211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.867211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.867211 (E_RNA) where: Base-Base interactions energy: -190.822 where: short stacking energy: -66.511 Base-Backbone interact. energy: 0.595 local terms energy: -78.639396 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -17.799 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: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -258.722389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.722389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.722389 (E_RNA) where: Base-Base interactions energy: -180.460 where: short stacking energy: -70.688 Base-Backbone interact. energy: -0.015 local terms energy: -78.246848 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -11.924 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -19.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -265.862200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.862200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.862200 (E_RNA) where: Base-Base interactions energy: -189.812 where: short stacking energy: -65.120 Base-Backbone interact. energy: -0.284 local terms energy: -75.766321 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -16.204 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: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -214.845857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.845857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.845857 (E_RNA) where: Base-Base interactions energy: -145.838 where: short stacking energy: -53.650 Base-Backbone interact. energy: 1.447 local terms energy: -70.454245 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -13.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -172.971290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.971290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.971290 (E_RNA) where: Base-Base interactions energy: -95.127 where: short stacking energy: -40.789 Base-Backbone interact. energy: -1.533 local terms energy: -76.311365 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -12.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -124.061995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.061995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.061995 (E_RNA) where: Base-Base interactions energy: -67.864 where: short stacking energy: -40.873 Base-Backbone interact. energy: -0.174 local terms energy: -56.023976 where: bonds (distance) C4'-P energy: -14.155 bonds (distance) P-C4' energy: -13.089 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -7.049 tors. eta vs tors. theta energy: -4.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -92.322308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.322308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.322308 (E_RNA) where: Base-Base interactions energy: -38.406 where: short stacking energy: -17.419 Base-Backbone interact. energy: -0.257 local terms energy: -53.660047 where: bonds (distance) C4'-P energy: -7.684 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -13.550 flat angles P-C4'-P energy: -13.849 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: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -93.033565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.033565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.033565 (E_RNA) where: Base-Base interactions energy: -40.992 where: short stacking energy: -29.400 Base-Backbone interact. energy: 0.477 local terms energy: -52.518612 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -2.880 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: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -77.947300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.947300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.947300 (E_RNA) where: Base-Base interactions energy: -27.043 where: short stacking energy: -27.043 Base-Backbone interact. energy: -0.222 local terms energy: -50.682751 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -10.463 flat angles P-C4'-P energy: -6.400 tors. eta vs tors. theta energy: -3.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -287.795960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.795960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.795960 (E_RNA) where: Base-Base interactions energy: -208.226 where: short stacking energy: -78.573 Base-Backbone interact. energy: -0.963 local terms energy: -78.607763 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -17.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -273.805180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.805180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.805180 (E_RNA) where: Base-Base interactions energy: -193.240 where: short stacking energy: -69.455 Base-Backbone interact. energy: 1.204 local terms energy: -81.769438 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -19.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -255.184502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.184502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.184502 (E_RNA) where: Base-Base interactions energy: -184.165 where: short stacking energy: -67.638 Base-Backbone interact. energy: 3.702 local terms energy: -74.721085 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -15.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -246.804028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.804028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.804028 (E_RNA) where: Base-Base interactions energy: -179.205 where: short stacking energy: -64.214 Base-Backbone interact. energy: -0.417 local terms energy: -67.182087 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -6.047 tors. eta vs tors. theta energy: -14.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -210.970457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.970457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.970457 (E_RNA) where: Base-Base interactions energy: -132.073 where: short stacking energy: -63.223 Base-Backbone interact. energy: -0.112 local terms energy: -78.785447 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -16.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -181.563367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.563367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.563367 (E_RNA) where: Base-Base interactions energy: -113.616 where: short stacking energy: -44.117 Base-Backbone interact. energy: -0.819 local terms energy: -67.127924 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -10.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -113.593594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.593594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.593594 (E_RNA) where: Base-Base interactions energy: -54.321 where: short stacking energy: -21.286 Base-Backbone interact. energy: -0.245 local terms energy: -59.028032 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -0.873 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: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -109.953440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.953440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.953440 (E_RNA) where: Base-Base interactions energy: -52.626 where: short stacking energy: -41.332 Base-Backbone interact. energy: -0.469 local terms energy: -56.858832 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -7.080 tors. eta vs tors. theta energy: -2.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -80.676409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.676409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.676409 (E_RNA) where: Base-Base interactions energy: -19.826 where: short stacking energy: -10.302 Base-Backbone interact. energy: -0.437 local terms energy: -60.414006 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -11.629 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: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -82.372224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.372224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.372224 (E_RNA) where: Base-Base interactions energy: -33.886 where: short stacking energy: -23.798 Base-Backbone interact. energy: 0.345 local terms energy: -48.831248 where: bonds (distance) C4'-P energy: -10.737 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -13.248 flat angles P-C4'-P energy: -7.576 tors. eta vs tors. theta energy: -2.283 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: 277 Temperature: 0.900000 Total energy: -279.492309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.492309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.492309 (E_RNA) where: Base-Base interactions energy: -204.421 where: short stacking energy: -74.523 Base-Backbone interact. energy: -0.627 local terms energy: -74.444242 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -12.420 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -17.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -278.083877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.083877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.083877 (E_RNA) where: Base-Base interactions energy: -195.994 where: short stacking energy: -72.581 Base-Backbone interact. energy: -0.355 local terms energy: -81.734267 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -16.247 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -16.711 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: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -268.863912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.863912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.863912 (E_RNA) where: Base-Base interactions energy: -192.450 where: short stacking energy: -71.510 Base-Backbone interact. energy: -0.397 local terms energy: -76.016632 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -17.666 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: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -229.048477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.048477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.048477 (E_RNA) where: Base-Base interactions energy: -160.065 where: short stacking energy: -57.887 Base-Backbone interact. energy: -0.322 local terms energy: -68.661764 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -5.213 tors. eta vs tors. theta energy: -16.151 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: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -211.605375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.605375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.605375 (E_RNA) where: Base-Base interactions energy: -132.635 where: short stacking energy: -55.965 Base-Backbone interact. energy: 0.245 local terms energy: -79.215738 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -20.324 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: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -158.351918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.351918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.351918 (E_RNA) where: Base-Base interactions energy: -93.685 where: short stacking energy: -37.544 Base-Backbone interact. energy: -0.200 local terms energy: -64.467149 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -3.999 tors. eta vs tors. theta energy: -7.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -102.440171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.440171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.440171 (E_RNA) where: Base-Base interactions energy: -40.585 where: short stacking energy: -31.564 Base-Backbone interact. energy: -0.080 local terms energy: -61.775575 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -14.604 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -4.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -95.980632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.980632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.980632 (E_RNA) where: Base-Base interactions energy: -33.970 where: short stacking energy: -23.721 Base-Backbone interact. energy: -0.675 local terms energy: -61.336447 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -1.996 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: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -92.748441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.748441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.748441 (E_RNA) where: Base-Base interactions energy: -36.031 where: short stacking energy: -30.198 Base-Backbone interact. energy: -1.114 local terms energy: -55.603281 where: bonds (distance) C4'-P energy: -11.212 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -4.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -107.794116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.794116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.794116 (E_RNA) where: Base-Base interactions energy: -53.379 where: short stacking energy: -22.083 Base-Backbone interact. energy: -0.809 local terms energy: -53.605722 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -10.797 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -4.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -281.703366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.703366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.703366 (E_RNA) where: Base-Base interactions energy: -196.524 where: short stacking energy: -77.789 Base-Backbone interact. energy: 0.942 local terms energy: -86.121581 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -15.588 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: 2, replica: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -273.852577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.852577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.852577 (E_RNA) where: Base-Base interactions energy: -193.066 where: short stacking energy: -66.290 Base-Backbone interact. energy: -0.055 local terms energy: -80.731770 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -15.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -269.645268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.645268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.645268 (E_RNA) where: Base-Base interactions energy: -191.545 where: short stacking energy: -77.645 Base-Backbone interact. energy: 1.286 local terms energy: -79.385753 where: bonds (distance) C4'-P energy: -13.521 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -21.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -240.629972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.629972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.629972 (E_RNA) where: Base-Base interactions energy: -155.619 where: short stacking energy: -57.293 Base-Backbone interact. energy: -1.144 local terms energy: -83.866342 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -17.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -218.592427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.592427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.592427 (E_RNA) where: Base-Base interactions energy: -131.204 where: short stacking energy: -51.849 Base-Backbone interact. energy: -0.029 local terms energy: -87.359294 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -19.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -124.680291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.680291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.680291 (E_RNA) where: Base-Base interactions energy: -60.000 where: short stacking energy: -36.243 Base-Backbone interact. energy: -0.339 local terms energy: -64.341332 where: bonds (distance) C4'-P energy: -11.030 bonds (distance) P-C4' energy: -11.758 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -8.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -133.097179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.097179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.097179 (E_RNA) where: Base-Base interactions energy: -73.332 where: short stacking energy: -28.537 Base-Backbone interact. energy: -2.256 local terms energy: -57.509744 where: bonds (distance) C4'-P energy: -11.138 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -4.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -98.246205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.246205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.246205 (E_RNA) where: Base-Base interactions energy: -39.424 where: short stacking energy: -25.710 Base-Backbone interact. energy: -0.279 local terms energy: -58.543285 where: bonds (distance) C4'-P energy: -13.546 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -7.481 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -9.062 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: 278 Temperature: 1.300000 Total energy: -101.608873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.608873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.608873 (E_RNA) where: Base-Base interactions energy: -50.397 where: short stacking energy: -31.860 Base-Backbone interact. energy: 2.305 local terms energy: -53.517486 where: bonds (distance) C4'-P energy: -10.135 bonds (distance) P-C4' energy: -12.720 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -4.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -87.317197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.317197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.317197 (E_RNA) where: Base-Base interactions energy: -28.274 where: short stacking energy: -20.913 Base-Backbone interact. energy: -0.570 local terms energy: -58.472733 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: 2.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -279.969336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.969336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.969336 (E_RNA) where: Base-Base interactions energy: -197.365 where: short stacking energy: -69.107 Base-Backbone interact. energy: -0.231 local terms energy: -82.373889 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -16.353 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: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -276.242955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.242955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.242955 (E_RNA) where: Base-Base interactions energy: -197.783 where: short stacking energy: -74.766 Base-Backbone interact. energy: -0.310 local terms energy: -78.149405 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -17.703 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: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -273.987486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.987486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.987486 (E_RNA) where: Base-Base interactions energy: -202.645 where: short stacking energy: -72.377 Base-Backbone interact. energy: -0.224 local terms energy: -71.118251 where: bonds (distance) C4'-P energy: -11.858 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -16.214 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: 279 Temperature: 1.050000 Total energy: -217.940681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.940681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.940681 (E_RNA) where: Base-Base interactions energy: -142.427 where: short stacking energy: -57.983 Base-Backbone interact. energy: -0.327 local terms energy: -75.187153 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -15.136 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -17.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -237.474684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.474684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.474684 (E_RNA) where: Base-Base interactions energy: -154.762 where: short stacking energy: -49.332 Base-Backbone interact. energy: -1.062 local terms energy: -81.650140 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -14.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -124.812411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.812411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.812411 (E_RNA) where: Base-Base interactions energy: -65.331 where: short stacking energy: -36.914 Base-Backbone interact. energy: -0.128 local terms energy: -59.353776 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -10.543 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -11.366 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: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -129.169165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.169165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.169165 (E_RNA) where: Base-Base interactions energy: -69.969 where: short stacking energy: -27.952 Base-Backbone interact. energy: -0.498 local terms energy: -58.701595 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -13.348 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -7.909 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: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -91.110688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.110688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.110688 (E_RNA) where: Base-Base interactions energy: -34.299 where: short stacking energy: -19.372 Base-Backbone interact. energy: -0.141 local terms energy: -56.671004 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -13.452 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -4.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -89.043449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.043449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.043449 (E_RNA) where: Base-Base interactions energy: -35.316 where: short stacking energy: -27.182 Base-Backbone interact. energy: -0.164 local terms energy: -53.562623 where: bonds (distance) C4'-P energy: -11.536 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: -0.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -87.671188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.671188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.671188 (E_RNA) where: Base-Base interactions energy: -35.847 where: short stacking energy: -27.597 Base-Backbone interact. energy: -1.533 local terms energy: -50.290511 where: bonds (distance) C4'-P energy: -8.443 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -13.394 flat angles P-C4'-P energy: -9.119 tors. eta vs tors. theta energy: -2.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -281.094225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.094225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.094225 (E_RNA) where: Base-Base interactions energy: -190.570 where: short stacking energy: -77.985 Base-Backbone interact. energy: -0.388 local terms energy: -90.135979 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -21.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -273.547231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.547231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.547231 (E_RNA) where: Base-Base interactions energy: -189.846 where: short stacking energy: -78.768 Base-Backbone interact. energy: -0.079 local terms energy: -83.622368 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -15.665 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: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -225.393587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.393587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.393587 (E_RNA) where: Base-Base interactions energy: -151.907 where: short stacking energy: -53.734 Base-Backbone interact. energy: -0.301 local terms energy: -73.186185 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -9.884 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -14.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -262.893733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.893733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.893733 (E_RNA) where: Base-Base interactions energy: -186.656 where: short stacking energy: -74.605 Base-Backbone interact. energy: -0.294 local terms energy: -75.943496 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -15.550 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: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -263.642424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.642424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.642424 (E_RNA) where: Base-Base interactions energy: -180.487 where: short stacking energy: -57.020 Base-Backbone interact. energy: 0.592 local terms energy: -83.746808 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -17.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -104.584073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.584073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.584073 (E_RNA) where: Base-Base interactions energy: -44.410 where: short stacking energy: -40.459 Base-Backbone interact. energy: -1.041 local terms energy: -59.132321 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -11.447 flat angles P-C4'-P energy: -5.620 tors. eta vs tors. theta energy: -8.479 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: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -133.836616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.836616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.836616 (E_RNA) where: Base-Base interactions energy: -74.514 where: short stacking energy: -35.660 Base-Backbone interact. energy: -0.143 local terms energy: -59.179535 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -11.294 flat angles C4'-P-C4' energy: -12.813 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -9.423 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: 280 Temperature: 1.250000 Total energy: -107.862855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.862855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.862855 (E_RNA) where: Base-Base interactions energy: -56.385 where: short stacking energy: -22.705 Base-Backbone interact. energy: 2.077 local terms energy: -53.554253 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -10.481 flat angles C4'-P-C4' energy: -13.231 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -1.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -98.944404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.944404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.944404 (E_RNA) where: Base-Base interactions energy: -40.188 where: short stacking energy: -29.706 Base-Backbone interact. energy: -0.299 local terms energy: -58.457445 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -11.840 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -2.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -81.819495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.819495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.819495 (E_RNA) where: Base-Base interactions energy: -33.974 where: short stacking energy: -26.413 Base-Backbone interact. energy: -0.649 local terms energy: -47.196636 where: bonds (distance) C4'-P energy: -6.696 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: 1.806 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: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -282.371839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.371839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.371839 (E_RNA) where: Base-Base interactions energy: -190.721 where: short stacking energy: -73.648 Base-Backbone interact. energy: -0.330 local terms energy: -91.320739 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -20.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -273.795341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.795341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.795341 (E_RNA) where: Base-Base interactions energy: -191.166 where: short stacking energy: -75.883 Base-Backbone interact. energy: 0.619 local terms energy: -83.248365 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -17.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -239.847941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.847941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.847941 (E_RNA) where: Base-Base interactions energy: -169.846 where: short stacking energy: -58.726 Base-Backbone interact. energy: 0.150 local terms energy: -70.151541 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -13.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -247.254161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.254161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.254161 (E_RNA) where: Base-Base interactions energy: -167.550 where: short stacking energy: -56.258 Base-Backbone interact. energy: -0.386 local terms energy: -79.318315 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -15.766 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: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -257.431151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.431151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.431151 (E_RNA) where: Base-Base interactions energy: -185.974 where: short stacking energy: -69.015 Base-Backbone interact. energy: 2.106 local terms energy: -73.562919 where: bonds (distance) C4'-P energy: -8.753 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -17.051 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: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -98.792012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.792012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.792012 (E_RNA) where: Base-Base interactions energy: -43.977 where: short stacking energy: -28.076 Base-Backbone interact. energy: -0.624 local terms energy: -54.190789 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -7.656 tors. eta vs tors. theta energy: 2.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -111.012219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.012219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.012219 (E_RNA) where: Base-Base interactions energy: -47.550 where: short stacking energy: -31.632 Base-Backbone interact. energy: 0.670 local terms energy: -64.131380 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -7.627 tors. eta vs tors. theta energy: -4.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -91.665310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.665310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.665310 (E_RNA) where: Base-Base interactions energy: -40.377 where: short stacking energy: -18.599 Base-Backbone interact. energy: -0.209 local terms energy: -51.079908 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: 4.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -143.140088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.140088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.140088 (E_RNA) where: Base-Base interactions energy: -82.167 where: short stacking energy: -28.908 Base-Backbone interact. energy: -0.317 local terms energy: -60.656450 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -3.192 tors. eta vs tors. theta energy: -6.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -86.962195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.962195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.962195 (E_RNA) where: Base-Base interactions energy: -26.800 where: short stacking energy: -13.113 Base-Backbone interact. energy: -0.050 local terms energy: -60.111886 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: 5.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -281.996379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.996379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.996379 (E_RNA) where: Base-Base interactions energy: -194.221 where: short stacking energy: -72.456 Base-Backbone interact. energy: 0.091 local terms energy: -87.866382 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -18.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -273.847627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.847627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.847627 (E_RNA) where: Base-Base interactions energy: -194.575 where: short stacking energy: -71.157 Base-Backbone interact. energy: 1.396 local terms energy: -80.667974 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -16.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -251.605582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.605582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.605582 (E_RNA) where: Base-Base interactions energy: -173.464 where: short stacking energy: -64.401 Base-Backbone interact. energy: -0.254 local terms energy: -77.887245 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -13.876 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -16.420 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: 282 Temperature: 1.050000 Total energy: -235.823144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.823144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.823144 (E_RNA) where: Base-Base interactions energy: -156.983 where: short stacking energy: -52.787 Base-Backbone interact. energy: -1.040 local terms energy: -77.800470 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -14.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -264.265317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.265317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.265317 (E_RNA) where: Base-Base interactions energy: -185.979 where: short stacking energy: -68.698 Base-Backbone interact. energy: 3.469 local terms energy: -81.755213 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -15.012 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: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -154.752236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.752236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.752236 (E_RNA) where: Base-Base interactions energy: -93.835 where: short stacking energy: -34.645 Base-Backbone interact. energy: -0.292 local terms energy: -60.625219 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -11.940 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -5.996 tors. eta vs tors. theta energy: -11.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -100.815392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.815392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.815392 (E_RNA) where: Base-Base interactions energy: -34.188 where: short stacking energy: -34.188 Base-Backbone interact. energy: -0.103 local terms energy: -66.523762 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -12.349 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -8.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -91.190326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.190326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.190326 (E_RNA) where: Base-Base interactions energy: -24.050 where: short stacking energy: -16.968 Base-Backbone interact. energy: -1.371 local terms energy: -65.768524 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -3.618 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: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -93.656847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.656847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.656847 (E_RNA) where: Base-Base interactions energy: -42.097 where: short stacking energy: -30.401 Base-Backbone interact. energy: -0.119 local terms energy: -51.440826 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -11.942 flat angles P-C4'-P energy: -3.784 tors. eta vs tors. theta energy: -2.568 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: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -89.848633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.848633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.848633 (E_RNA) where: Base-Base interactions energy: -32.753 where: short stacking energy: -19.625 Base-Backbone interact. energy: -0.200 local terms energy: -56.895153 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -7.048 tors. eta vs tors. theta energy: -1.773 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: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -282.064184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.064184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.064184 (E_RNA) where: Base-Base interactions energy: -197.637 where: short stacking energy: -76.821 Base-Backbone interact. energy: 0.812 local terms energy: -85.239265 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -18.025 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: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -271.429785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.429785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.429785 (E_RNA) where: Base-Base interactions energy: -182.200 where: short stacking energy: -67.464 Base-Backbone interact. energy: -0.295 local terms energy: -88.934245 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -18.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -223.528236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.528236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.528236 (E_RNA) where: Base-Base interactions energy: -142.196 where: short stacking energy: -52.330 Base-Backbone interact. energy: 0.383 local terms energy: -81.715770 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -20.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -254.785051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.785051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.785051 (E_RNA) where: Base-Base interactions energy: -173.448 where: short stacking energy: -67.901 Base-Backbone interact. energy: -1.855 local terms energy: -79.481122 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -17.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -211.345327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.345327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.345327 (E_RNA) where: Base-Base interactions energy: -145.223 where: short stacking energy: -46.831 Base-Backbone interact. energy: -0.860 local terms energy: -65.262986 where: bonds (distance) C4'-P energy: -16.225 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -10.776 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: -12.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -109.801570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.801570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.801570 (E_RNA) where: Base-Base interactions energy: -41.290 where: short stacking energy: -35.923 Base-Backbone interact. energy: -0.098 local terms energy: -68.412704 where: bonds (distance) C4'-P energy: -11.506 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -7.131 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: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -136.901599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.901599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.901599 (E_RNA) where: Base-Base interactions energy: -78.339 where: short stacking energy: -37.265 Base-Backbone interact. energy: -0.165 local terms energy: -58.397099 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -8.728 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -9.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -92.977386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.977386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.977386 (E_RNA) where: Base-Base interactions energy: -43.849 where: short stacking energy: -22.994 Base-Backbone interact. energy: 0.049 local terms energy: -49.178046 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -14.018 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -5.274 tors. eta vs tors. theta energy: 1.290 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: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -84.229831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.229831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.229831 (E_RNA) where: Base-Base interactions energy: -41.800 where: short stacking energy: -31.663 Base-Backbone interact. energy: -0.446 local terms energy: -41.984264 where: bonds (distance) C4'-P energy: -11.783 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -10.883 flat angles P-C4'-P energy: -2.888 tors. eta vs tors. theta energy: 1.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -78.201218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.201218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.201218 (E_RNA) where: Base-Base interactions energy: -27.072 where: short stacking energy: -25.159 Base-Backbone interact. energy: -0.401 local terms energy: -50.727927 where: bonds (distance) C4'-P energy: -8.694 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: 0.298 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: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -276.808766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.808766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.808766 (E_RNA) where: Base-Base interactions energy: -191.381 where: short stacking energy: -70.095 Base-Backbone interact. energy: -0.433 local terms energy: -84.995421 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -20.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -270.829653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.829653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.829653 (E_RNA) where: Base-Base interactions energy: -196.281 where: short stacking energy: -77.437 Base-Backbone interact. energy: -0.164 local terms energy: -74.384871 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -14.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -251.367598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.367598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.367598 (E_RNA) where: Base-Base interactions energy: -179.439 where: short stacking energy: -65.815 Base-Backbone interact. energy: -1.121 local terms energy: -70.807292 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -12.186 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -17.329 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: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -250.838005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.838005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.838005 (E_RNA) where: Base-Base interactions energy: -172.246 where: short stacking energy: -56.925 Base-Backbone interact. energy: -0.289 local terms energy: -78.302957 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -14.084 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: 284 Temperature: 1.100000 Total energy: -214.213078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.213078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.213078 (E_RNA) where: Base-Base interactions energy: -141.057 where: short stacking energy: -59.988 Base-Backbone interact. energy: -0.230 local terms energy: -72.925319 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -8.009 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: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -97.239366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.239366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.239366 (E_RNA) where: Base-Base interactions energy: -40.072 where: short stacking energy: -28.090 Base-Backbone interact. energy: -0.354 local terms energy: -56.812974 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -8.508 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -0.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -107.948525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.948525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.948525 (E_RNA) where: Base-Base interactions energy: -47.171 where: short stacking energy: -23.071 Base-Backbone interact. energy: -0.688 local terms energy: -60.089559 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -11.733 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -3.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -92.088672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.088672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.088672 (E_RNA) where: Base-Base interactions energy: -50.213 where: short stacking energy: -30.986 Base-Backbone interact. energy: -0.141 local terms energy: -41.734541 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: 2.366 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: 1.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -89.871745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.871745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.871745 (E_RNA) where: Base-Base interactions energy: -42.215 where: short stacking energy: -28.188 Base-Backbone interact. energy: -0.236 local terms energy: -47.420736 where: bonds (distance) C4'-P energy: -11.018 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -8.335 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -1.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -83.675388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.675388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.675388 (E_RNA) where: Base-Base interactions energy: -28.654 where: short stacking energy: -25.214 Base-Backbone interact. energy: -0.200 local terms energy: -54.821092 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -12.463 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: 1.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -279.858134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.858134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.858134 (E_RNA) where: Base-Base interactions energy: -190.492 where: short stacking energy: -76.132 Base-Backbone interact. energy: -0.068 local terms energy: -89.298804 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -20.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -276.770411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.770411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.770411 (E_RNA) where: Base-Base interactions energy: -202.206 where: short stacking energy: -66.315 Base-Backbone interact. energy: 1.956 local terms energy: -76.520627 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -13.100 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -16.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -258.486837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.486837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.486837 (E_RNA) where: Base-Base interactions energy: -175.661 where: short stacking energy: -70.306 Base-Backbone interact. energy: 0.277 local terms energy: -83.102611 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -17.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -252.779401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.779401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.779401 (E_RNA) where: Base-Base interactions energy: -175.618 where: short stacking energy: -65.720 Base-Backbone interact. energy: -0.875 local terms energy: -76.286765 where: bonds (distance) C4'-P energy: -12.240 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -15.231 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: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -215.083985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.083985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.083985 (E_RNA) where: Base-Base interactions energy: -137.493 where: short stacking energy: -73.054 Base-Backbone interact. energy: -0.093 local terms energy: -77.497283 where: bonds (distance) C4'-P energy: -12.118 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -25.101 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: 285 Temperature: 1.150000 Total energy: -109.701892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.701892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.701892 (E_RNA) where: Base-Base interactions energy: -55.963 where: short stacking energy: -14.735 Base-Backbone interact. energy: -0.960 local terms energy: -52.778906 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: 8.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -100.948547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.948547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.948547 (E_RNA) where: Base-Base interactions energy: -42.929 where: short stacking energy: -33.415 Base-Backbone interact. energy: -0.345 local terms energy: -57.674346 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -3.732 tors. eta vs tors. theta energy: -2.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -103.087368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.087368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.087368 (E_RNA) where: Base-Base interactions energy: -51.195 where: short stacking energy: -22.544 Base-Backbone interact. energy: -0.392 local terms energy: -51.499544 where: bonds (distance) C4'-P energy: -10.716 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -12.638 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -0.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -86.816134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.816134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.816134 (E_RNA) where: Base-Base interactions energy: -28.346 where: short stacking energy: -17.660 Base-Backbone interact. energy: -0.130 local terms energy: -58.340025 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: 2.897 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: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -93.148044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.148044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.148044 (E_RNA) where: Base-Base interactions energy: -30.755 where: short stacking energy: -13.497 Base-Backbone interact. energy: -0.906 local terms energy: -61.487351 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: 0.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -272.186122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.186122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.186122 (E_RNA) where: Base-Base interactions energy: -191.057 where: short stacking energy: -75.583 Base-Backbone interact. energy: 0.010 local terms energy: -81.139247 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -14.401 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -17.604 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: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -265.790969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.790969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.790969 (E_RNA) where: Base-Base interactions energy: -184.139 where: short stacking energy: -71.422 Base-Backbone interact. energy: 1.088 local terms energy: -82.739915 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -14.027 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -21.518 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: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -272.859929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.859929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.859929 (E_RNA) where: Base-Base interactions energy: -189.024 where: short stacking energy: -62.851 Base-Backbone interact. energy: -0.497 local terms energy: -83.338619 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -19.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -224.767579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.767579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.767579 (E_RNA) where: Base-Base interactions energy: -147.439 where: short stacking energy: -60.961 Base-Backbone interact. energy: -0.043 local terms energy: -77.285747 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -5.855 tors. eta vs tors. theta energy: -20.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -203.224895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.224895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.224895 (E_RNA) where: Base-Base interactions energy: -126.494 where: short stacking energy: -61.071 Base-Backbone interact. energy: -0.616 local terms energy: -76.114220 where: bonds (distance) C4'-P energy: -11.990 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -8.922 tors. eta vs tors. theta energy: -20.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -158.097404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.097404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.097404 (E_RNA) where: Base-Base interactions energy: -90.623 where: short stacking energy: -55.570 Base-Backbone interact. energy: -0.835 local terms energy: -66.639422 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -7.251 tors. eta vs tors. theta energy: -15.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -127.531291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.531291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.531291 (E_RNA) where: Base-Base interactions energy: -65.775 where: short stacking energy: -35.637 Base-Backbone interact. energy: -2.094 local terms energy: -59.662828 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -9.789 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -3.733 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: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -105.355582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.355582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.355582 (E_RNA) where: Base-Base interactions energy: -55.356 where: short stacking energy: -29.934 Base-Backbone interact. energy: 1.763 local terms energy: -51.762818 where: bonds (distance) C4'-P energy: -8.289 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -5.674 tors. eta vs tors. theta energy: -2.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -88.086212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.086212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.086212 (E_RNA) where: Base-Base interactions energy: -26.721 where: short stacking energy: -18.825 Base-Backbone interact. energy: -0.273 local terms energy: -61.092854 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -2.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -86.930075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.930075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.930075 (E_RNA) where: Base-Base interactions energy: -24.161 where: short stacking energy: -17.651 Base-Backbone interact. energy: -0.155 local terms energy: -62.613398 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -1.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -281.409516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.409516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.409516 (E_RNA) where: Base-Base interactions energy: -196.768 where: short stacking energy: -69.699 Base-Backbone interact. energy: 0.923 local terms energy: -85.563965 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -18.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -265.314205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.314205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.314205 (E_RNA) where: Base-Base interactions energy: -184.457 where: short stacking energy: -61.720 Base-Backbone interact. energy: -0.278 local terms energy: -80.579367 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -19.843 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: 287 Temperature: 1.000000 Total energy: -266.464055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.464055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.464055 (E_RNA) where: Base-Base interactions energy: -188.799 where: short stacking energy: -71.701 Base-Backbone interact. energy: 0.296 local terms energy: -77.960917 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -19.537 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: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -211.803071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.803071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.803071 (E_RNA) where: Base-Base interactions energy: -138.402 where: short stacking energy: -64.111 Base-Backbone interact. energy: -0.028 local terms energy: -73.373462 where: bonds (distance) C4'-P energy: -7.138 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -17.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -222.021605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.021605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.021605 (E_RNA) where: Base-Base interactions energy: -141.326 where: short stacking energy: -52.651 Base-Backbone interact. energy: -0.225 local terms energy: -80.470225 where: bonds (distance) C4'-P energy: -11.178 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -15.225 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: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -145.275526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.275526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.275526 (E_RNA) where: Base-Base interactions energy: -91.140 where: short stacking energy: -30.587 Base-Backbone interact. energy: -0.251 local terms energy: -53.884149 where: bonds (distance) C4'-P energy: -11.709 bonds (distance) P-C4' energy: -12.046 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -3.136 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: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -124.386889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.386889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.386889 (E_RNA) where: Base-Base interactions energy: -57.447 where: short stacking energy: -26.317 Base-Backbone interact. energy: 0.662 local terms energy: -67.602062 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -5.052 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: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -98.359528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.359528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.359528 (E_RNA) where: Base-Base interactions energy: -30.352 where: short stacking energy: -25.962 Base-Backbone interact. energy: -0.293 local terms energy: -67.714407 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -5.119 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: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -100.493103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.493103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.493103 (E_RNA) where: Base-Base interactions energy: -45.175 where: short stacking energy: -21.763 Base-Backbone interact. energy: -0.729 local terms energy: -54.589826 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: 1.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -100.408081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.408081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.408081 (E_RNA) where: Base-Base interactions energy: -39.494 where: short stacking energy: -24.551 Base-Backbone interact. energy: -0.152 local terms energy: -60.761916 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -7.527 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: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -275.601510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.601510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.601510 (E_RNA) where: Base-Base interactions energy: -187.079 where: short stacking energy: -75.020 Base-Backbone interact. energy: -0.646 local terms energy: -87.876183 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -20.296 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: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -262.353383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.353383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.353383 (E_RNA) where: Base-Base interactions energy: -183.589 where: short stacking energy: -75.549 Base-Backbone interact. energy: -0.201 local terms energy: -78.564047 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -18.816 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: 288 Temperature: 1.000000 Total energy: -265.021012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.021012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.021012 (E_RNA) where: Base-Base interactions energy: -192.204 where: short stacking energy: -72.020 Base-Backbone interact. energy: -0.678 local terms energy: -72.138963 where: bonds (distance) C4'-P energy: -9.239 bonds (distance) P-C4' energy: -14.767 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -19.284 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: 288 Temperature: 1.050000 Total energy: -197.650754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.650754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.650754 (E_RNA) where: Base-Base interactions energy: -123.880 where: short stacking energy: -45.184 Base-Backbone interact. energy: -0.095 local terms energy: -73.676484 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -13.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -229.865901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.865901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.865901 (E_RNA) where: Base-Base interactions energy: -158.967 where: short stacking energy: -50.756 Base-Backbone interact. energy: -0.489 local terms energy: -70.409917 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -13.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -146.753266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.753266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.753266 (E_RNA) where: Base-Base interactions energy: -84.806 where: short stacking energy: -33.180 Base-Backbone interact. energy: 0.290 local terms energy: -62.237678 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -6.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -91.986052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.986052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.986052 (E_RNA) where: Base-Base interactions energy: -31.928 where: short stacking energy: -20.974 Base-Backbone interact. energy: -0.272 local terms energy: -59.785537 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: 3.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -105.659492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.659492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.659492 (E_RNA) where: Base-Base interactions energy: -43.546 where: short stacking energy: -39.628 Base-Backbone interact. energy: 0.038 local terms energy: -62.151973 where: bonds (distance) C4'-P energy: -13.616 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -8.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -96.663107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.663107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.663107 (E_RNA) where: Base-Base interactions energy: -32.112 where: short stacking energy: -30.629 Base-Backbone interact. energy: -0.057 local terms energy: -64.493654 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -13.744 flat angles C4'-P-C4' energy: -14.064 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -4.707 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: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -77.626668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.626668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.626668 (E_RNA) where: Base-Base interactions energy: -39.562 where: short stacking energy: -18.120 Base-Backbone interact. energy: -0.450 local terms energy: -37.614474 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -10.670 flat angles C4'-P-C4' energy: -6.361 flat angles P-C4'-P energy: -2.952 tors. eta vs tors. theta energy: -0.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -277.145860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.145860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.145860 (E_RNA) where: Base-Base interactions energy: -196.092 where: short stacking energy: -72.118 Base-Backbone interact. energy: 2.300 local terms energy: -83.354302 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -19.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -270.425980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.425980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.425980 (E_RNA) where: Base-Base interactions energy: -184.047 where: short stacking energy: -74.484 Base-Backbone interact. energy: -0.011 local terms energy: -86.368548 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -18.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -264.436720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.436720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.436720 (E_RNA) where: Base-Base interactions energy: -177.317 where: short stacking energy: -75.104 Base-Backbone interact. energy: -0.116 local terms energy: -87.004623 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -21.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -221.355377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.355377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.355377 (E_RNA) where: Base-Base interactions energy: -148.609 where: short stacking energy: -49.317 Base-Backbone interact. energy: 0.167 local terms energy: -72.913030 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -11.983 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -12.554 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: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -207.059765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.059765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.059765 (E_RNA) where: Base-Base interactions energy: -128.625 where: short stacking energy: -59.614 Base-Backbone interact. energy: -0.880 local terms energy: -77.555256 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -17.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -134.080999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.080999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.080999 (E_RNA) where: Base-Base interactions energy: -68.058 where: short stacking energy: -34.280 Base-Backbone interact. energy: -0.075 local terms energy: -65.947396 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -8.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -100.158508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.158508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.158508 (E_RNA) where: Base-Base interactions energy: -31.971 where: short stacking energy: -31.305 Base-Backbone interact. energy: 0.964 local terms energy: -69.151629 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -4.739 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: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -94.414050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.414050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.414050 (E_RNA) where: Base-Base interactions energy: -30.376 where: short stacking energy: -22.046 Base-Backbone interact. energy: -0.222 local terms energy: -63.816842 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -2.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -90.373793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.373793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.373793 (E_RNA) where: Base-Base interactions energy: -24.359 where: short stacking energy: -23.082 Base-Backbone interact. energy: 0.025 local terms energy: -66.040021 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -12.922 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -7.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -79.293753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.293753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.293753 (E_RNA) where: Base-Base interactions energy: -29.213 where: short stacking energy: -25.678 Base-Backbone interact. energy: -0.484 local terms energy: -49.596453 where: bonds (distance) C4'-P energy: -11.307 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -7.705 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -5.473 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: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -272.896634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.896634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.896634 (E_RNA) where: Base-Base interactions energy: -184.486 where: short stacking energy: -74.062 Base-Backbone interact. energy: 0.178 local terms energy: -88.589262 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -14.231 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -19.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -271.814965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.814965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.814965 (E_RNA) where: Base-Base interactions energy: -192.292 where: short stacking energy: -74.596 Base-Backbone interact. energy: -0.036 local terms energy: -79.487055 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -18.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -242.477413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.477413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.477413 (E_RNA) where: Base-Base interactions energy: -160.367 where: short stacking energy: -60.263 Base-Backbone interact. energy: -0.152 local terms energy: -81.957937 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -16.843 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: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -245.348587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.348587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.348587 (E_RNA) where: Base-Base interactions energy: -172.504 where: short stacking energy: -63.739 Base-Backbone interact. energy: -0.050 local terms energy: -72.793892 where: bonds (distance) C4'-P energy: -10.802 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -13.183 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: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -206.500370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.500370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.500370 (E_RNA) where: Base-Base interactions energy: -125.582 where: short stacking energy: -65.273 Base-Backbone interact. energy: -0.261 local terms energy: -80.656454 where: bonds (distance) C4'-P energy: -11.255 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -18.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -112.884502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.884502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.884502 (E_RNA) where: Base-Base interactions energy: -48.368 where: short stacking energy: -27.573 Base-Backbone interact. energy: -0.124 local terms energy: -64.391777 where: bonds (distance) C4'-P energy: -13.678 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -3.904 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: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -103.730787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.730787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.730787 (E_RNA) where: Base-Base interactions energy: -43.474 where: short stacking energy: -37.272 Base-Backbone interact. energy: -0.381 local terms energy: -59.875785 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -13.438 flat angles C4'-P-C4' energy: -11.790 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -4.777 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: 290 Temperature: 1.250000 Total energy: -82.452648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.452648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.452648 (E_RNA) where: Base-Base interactions energy: -39.077 where: short stacking energy: -25.608 Base-Backbone interact. energy: 0.116 local terms energy: -43.491251 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -7.087 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: 6.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -81.858229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.858229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.858229 (E_RNA) where: Base-Base interactions energy: -28.420 where: short stacking energy: -19.905 Base-Backbone interact. energy: 0.173 local terms energy: -53.611464 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -13.857 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: 1.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -94.734423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.734423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.734423 (E_RNA) where: Base-Base interactions energy: -36.981 where: short stacking energy: -22.844 Base-Backbone interact. energy: -0.246 local terms energy: -57.507048 where: bonds (distance) C4'-P energy: -12.141 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -13.451 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -4.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -272.421560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.421560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.421560 (E_RNA) where: Base-Base interactions energy: -190.843 where: short stacking energy: -78.267 Base-Backbone interact. energy: -0.002 local terms energy: -81.577298 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -11.969 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -20.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -228.852750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.852750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.852750 (E_RNA) where: Base-Base interactions energy: -150.028 where: short stacking energy: -51.324 Base-Backbone interact. energy: -0.573 local terms energy: -78.251356 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -17.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -262.987233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.987233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.987233 (E_RNA) where: Base-Base interactions energy: -186.923 where: short stacking energy: -73.513 Base-Backbone interact. energy: -0.007 local terms energy: -76.056726 where: bonds (distance) C4'-P energy: -12.489 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -17.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -253.950378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.950378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.950378 (E_RNA) where: Base-Base interactions energy: -168.344 where: short stacking energy: -65.476 Base-Backbone interact. energy: -0.603 local terms energy: -85.003728 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -12.893 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: 5, replica: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -209.661391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.661391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.661391 (E_RNA) where: Base-Base interactions energy: -139.075 where: short stacking energy: -58.860 Base-Backbone interact. energy: -0.015 local terms energy: -70.571813 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -11.367 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -13.828 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: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -111.028888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.028888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.028888 (E_RNA) where: Base-Base interactions energy: -46.434 where: short stacking energy: -34.266 Base-Backbone interact. energy: -0.064 local terms energy: -64.531533 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -2.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -91.665821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.665821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.665821 (E_RNA) where: Base-Base interactions energy: -32.992 where: short stacking energy: -31.511 Base-Backbone interact. energy: -0.359 local terms energy: -58.314957 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -12.123 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -1.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -116.337091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.337091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.337091 (E_RNA) where: Base-Base interactions energy: -50.559 where: short stacking energy: -20.126 Base-Backbone interact. energy: -2.249 local terms energy: -63.529196 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -3.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -109.891080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.891080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.891080 (E_RNA) where: Base-Base interactions energy: -47.199 where: short stacking energy: -26.695 Base-Backbone interact. energy: 0.531 local terms energy: -63.222547 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -14.636 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -7.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -87.914706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.914706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.914706 (E_RNA) where: Base-Base interactions energy: -34.309 where: short stacking energy: -19.323 Base-Backbone interact. energy: -0.911 local terms energy: -52.695275 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -11.150 flat angles P-C4'-P energy: -3.387 tors. eta vs tors. theta energy: -4.442 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: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -273.665821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.665821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.665821 (E_RNA) where: Base-Base interactions energy: -189.361 where: short stacking energy: -69.505 Base-Backbone interact. energy: -0.012 local terms energy: -84.292388 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -19.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -246.995056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.995056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.995056 (E_RNA) where: Base-Base interactions energy: -164.436 where: short stacking energy: -69.368 Base-Backbone interact. energy: -0.020 local terms energy: -82.539604 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -17.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -250.353387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.353387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.353387 (E_RNA) where: Base-Base interactions energy: -169.649 where: short stacking energy: -66.352 Base-Backbone interact. energy: 0.541 local terms energy: -81.245401 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -17.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -264.764221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.764221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.764221 (E_RNA) where: Base-Base interactions energy: -180.311 where: short stacking energy: -68.976 Base-Backbone interact. energy: 1.409 local terms energy: -85.862553 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -16.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -209.289364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.289364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.289364 (E_RNA) where: Base-Base interactions energy: -135.103 where: short stacking energy: -49.743 Base-Backbone interact. energy: -0.359 local terms energy: -73.827585 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -13.421 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -14.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -144.332118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.332118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.332118 (E_RNA) where: Base-Base interactions energy: -72.156 where: short stacking energy: -33.954 Base-Backbone interact. energy: 0.196 local terms energy: -72.372582 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -15.742 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -9.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -109.445883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.445883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.445883 (E_RNA) where: Base-Base interactions energy: -51.528 where: short stacking energy: -25.845 Base-Backbone interact. energy: -0.439 local terms energy: -57.479494 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -13.110 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: 3.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -100.518854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.518854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.518854 (E_RNA) where: Base-Base interactions energy: -39.865 where: short stacking energy: -28.708 Base-Backbone interact. energy: -0.956 local terms energy: -59.697959 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -9.785 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -1.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -91.136500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.136500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.136500 (E_RNA) where: Base-Base interactions energy: -47.004 where: short stacking energy: -24.865 Base-Backbone interact. energy: -0.222 local terms energy: -43.910498 where: bonds (distance) C4'-P energy: -9.543 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -10.165 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: 4.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -87.314973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.314973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.314973 (E_RNA) where: Base-Base interactions energy: -29.604 where: short stacking energy: -21.589 Base-Backbone interact. energy: -0.295 local terms energy: -57.415743 where: bonds (distance) C4'-P energy: -13.177 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: 1.489 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: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -277.399517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.399517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.399517 (E_RNA) where: Base-Base interactions energy: -202.793 where: short stacking energy: -68.686 Base-Backbone interact. energy: -0.101 local terms energy: -74.505452 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -14.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -248.176815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.176815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.176815 (E_RNA) where: Base-Base interactions energy: -158.927 where: short stacking energy: -53.712 Base-Backbone interact. energy: -0.713 local terms energy: -88.536876 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -19.323 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: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -252.182525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.182525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.182525 (E_RNA) where: Base-Base interactions energy: -165.293 where: short stacking energy: -58.753 Base-Backbone interact. energy: -1.003 local terms energy: -85.885874 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -15.969 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: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -257.897555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.897555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.897555 (E_RNA) where: Base-Base interactions energy: -183.698 where: short stacking energy: -64.621 Base-Backbone interact. energy: -0.106 local terms energy: -74.093481 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -12.896 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -14.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -215.361628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.361628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.361628 (E_RNA) where: Base-Base interactions energy: -147.038 where: short stacking energy: -54.606 Base-Backbone interact. energy: -0.137 local terms energy: -68.187194 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -11.492 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -6.690 tors. eta vs tors. theta energy: -14.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -153.677661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.677661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.677661 (E_RNA) where: Base-Base interactions energy: -85.844 where: short stacking energy: -45.962 Base-Backbone interact. energy: -0.078 local terms energy: -67.756174 where: bonds (distance) C4'-P energy: -9.926 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -15.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -91.347982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.347982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.347982 (E_RNA) where: Base-Base interactions energy: -30.184 where: short stacking energy: -13.956 Base-Backbone interact. energy: -1.200 local terms energy: -59.964070 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -6.501 tors. eta vs tors. theta energy: 0.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -97.397062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.397062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.397062 (E_RNA) where: Base-Base interactions energy: -36.530 where: short stacking energy: -25.889 Base-Backbone interact. energy: -0.283 local terms energy: -60.583963 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -3.802 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: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -89.106240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.106240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.106240 (E_RNA) where: Base-Base interactions energy: -35.656 where: short stacking energy: -34.219 Base-Backbone interact. energy: -0.675 local terms energy: -52.775050 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -12.999 flat angles P-C4'-P energy: -1.791 tors. eta vs tors. theta energy: -7.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -95.917806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.917806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.917806 (E_RNA) where: Base-Base interactions energy: -41.282 where: short stacking energy: -20.917 Base-Backbone interact. energy: -0.152 local terms energy: -54.483254 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -12.215 flat angles C4'-P-C4' energy: -12.581 flat angles P-C4'-P energy: -7.121 tors. eta vs tors. theta energy: -4.478 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: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -278.720793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.720793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.720793 (E_RNA) where: Base-Base interactions energy: -190.533 where: short stacking energy: -80.837 Base-Backbone interact. energy: -0.684 local terms energy: -87.504499 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -19.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -254.847489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.847489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.847489 (E_RNA) where: Base-Base interactions energy: -174.015 where: short stacking energy: -59.224 Base-Backbone interact. energy: -0.092 local terms energy: -80.740369 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -16.582 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: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -265.434104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.434104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.434104 (E_RNA) where: Base-Base interactions energy: -189.626 where: short stacking energy: -69.565 Base-Backbone interact. energy: -0.810 local terms energy: -74.998349 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -14.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -263.919537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.919537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.919537 (E_RNA) where: Base-Base interactions energy: -183.271 where: short stacking energy: -66.828 Base-Backbone interact. energy: -0.012 local terms energy: -80.636801 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -18.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -223.076700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.076700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.076700 (E_RNA) where: Base-Base interactions energy: -147.910 where: short stacking energy: -46.147 Base-Backbone interact. energy: -0.674 local terms energy: -74.493070 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -13.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -129.661774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.661774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.661774 (E_RNA) where: Base-Base interactions energy: -65.528 where: short stacking energy: -31.028 Base-Backbone interact. energy: -0.193 local terms energy: -63.941472 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -8.470 tors. eta vs tors. theta energy: -4.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -99.709411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.709411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.709411 (E_RNA) where: Base-Base interactions energy: -37.738 where: short stacking energy: -33.404 Base-Backbone interact. energy: -0.498 local terms energy: -61.473394 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -12.689 flat angles C4'-P-C4' energy: -14.023 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -6.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -97.470109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.470109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.470109 (E_RNA) where: Base-Base interactions energy: -51.943 where: short stacking energy: -48.197 Base-Backbone interact. energy: 0.152 local terms energy: -45.678985 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -6.781 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -3.049 tors. eta vs tors. theta energy: -7.269 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: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -87.309372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.309372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.309372 (E_RNA) where: Base-Base interactions energy: -26.964 where: short stacking energy: -26.964 Base-Backbone interact. energy: -0.075 local terms energy: -60.271001 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -7.825 tors. eta vs tors. theta energy: -3.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -85.392921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.392921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.392921 (E_RNA) where: Base-Base interactions energy: -22.084 where: short stacking energy: -15.862 Base-Backbone interact. energy: -0.210 local terms energy: -63.098270 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: 0.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -276.137454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.137454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.137454 (E_RNA) where: Base-Base interactions energy: -194.832 where: short stacking energy: -73.310 Base-Backbone interact. energy: -0.005 local terms energy: -81.300361 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -18.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -276.290612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.290612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.290612 (E_RNA) where: Base-Base interactions energy: -191.799 where: short stacking energy: -57.045 Base-Backbone interact. energy: -1.572 local terms energy: -82.919407 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -16.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -231.808168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.808168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.808168 (E_RNA) where: Base-Base interactions energy: -146.307 where: short stacking energy: -58.229 Base-Backbone interact. energy: -0.878 local terms energy: -84.623193 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -15.160 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: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -260.490545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.490545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.490545 (E_RNA) where: Base-Base interactions energy: -187.407 where: short stacking energy: -68.492 Base-Backbone interact. energy: 0.976 local terms energy: -74.059777 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -13.828 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -17.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -231.814922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.814922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.814922 (E_RNA) where: Base-Base interactions energy: -150.957 where: short stacking energy: -61.460 Base-Backbone interact. energy: -0.063 local terms energy: -80.795373 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -11.163 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -17.232 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: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -149.239918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.239918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.239918 (E_RNA) where: Base-Base interactions energy: -82.392 where: short stacking energy: -40.699 Base-Backbone interact. energy: -1.178 local terms energy: -65.669653 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -8.218 tors. eta vs tors. theta energy: -11.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -99.133457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.133457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.133457 (E_RNA) where: Base-Base interactions energy: -48.767 where: short stacking energy: -33.714 Base-Backbone interact. energy: -0.340 local terms energy: -50.026032 where: bonds (distance) C4'-P energy: -6.571 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -13.252 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -3.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -95.609918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.609918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.609918 (E_RNA) where: Base-Base interactions energy: -37.000 where: short stacking energy: -31.804 Base-Backbone interact. energy: -1.131 local terms energy: -57.479108 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -13.929 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -1.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -95.125801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.125801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.125801 (E_RNA) where: Base-Base interactions energy: -33.862 where: short stacking energy: -29.188 Base-Backbone interact. energy: -0.474 local terms energy: -60.789771 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -10.799 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -4.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -81.531781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.531781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.531781 (E_RNA) where: Base-Base interactions energy: -37.382 where: short stacking energy: -20.871 Base-Backbone interact. energy: -1.375 local terms energy: -42.775008 where: bonds (distance) C4'-P energy: -8.033 bonds (distance) P-C4' energy: -11.612 flat angles C4'-P-C4' energy: -11.170 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -3.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -270.573342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.573342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.573342 (E_RNA) where: Base-Base interactions energy: -195.523 where: short stacking energy: -77.438 Base-Backbone interact. energy: 0.983 local terms energy: -76.032957 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -14.133 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -18.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -272.517159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.517159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.517159 (E_RNA) where: Base-Base interactions energy: -191.472 where: short stacking energy: -66.657 Base-Backbone interact. energy: 1.747 local terms energy: -82.791880 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -14.070 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -15.660 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: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -268.690110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.690110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.690110 (E_RNA) where: Base-Base interactions energy: -192.099 where: short stacking energy: -70.859 Base-Backbone interact. energy: -0.160 local terms energy: -76.430810 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -17.129 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: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -214.713364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.713364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.713364 (E_RNA) where: Base-Base interactions energy: -141.279 where: short stacking energy: -44.835 Base-Backbone interact. energy: -0.096 local terms energy: -73.338531 where: bonds (distance) C4'-P energy: -10.839 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -14.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -169.167658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.167658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.167658 (E_RNA) where: Base-Base interactions energy: -95.208 where: short stacking energy: -52.134 Base-Backbone interact. energy: 0.761 local terms energy: -74.720486 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -11.479 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: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -229.182069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.182069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.182069 (E_RNA) where: Base-Base interactions energy: -150.296 where: short stacking energy: -59.683 Base-Backbone interact. energy: 1.018 local terms energy: -79.904253 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: -18.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -131.377764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.377764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.377764 (E_RNA) where: Base-Base interactions energy: -72.535 where: short stacking energy: -29.434 Base-Backbone interact. energy: -0.307 local terms energy: -58.534913 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -4.956 tors. eta vs tors. theta energy: -6.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -90.280316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.280316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.280316 (E_RNA) where: Base-Base interactions energy: -29.737 where: short stacking energy: -26.795 Base-Backbone interact. energy: -0.537 local terms energy: -60.006660 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -12.584 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -1.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -86.936305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.936305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.936305 (E_RNA) where: Base-Base interactions energy: -23.193 where: short stacking energy: -14.499 Base-Backbone interact. energy: 0.010 local terms energy: -63.753950 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -9.511 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: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -86.575243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.575243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.575243 (E_RNA) where: Base-Base interactions energy: -45.270 where: short stacking energy: -18.155 Base-Backbone interact. energy: -0.160 local terms energy: -41.144492 where: bonds (distance) C4'-P energy: -12.260 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -12.379 flat angles P-C4'-P energy: -2.985 tors. eta vs tors. theta energy: 4.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -274.164359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.164359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.164359 (E_RNA) where: Base-Base interactions energy: -192.140 where: short stacking energy: -75.405 Base-Backbone interact. energy: 0.279 local terms energy: -82.302824 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -14.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -272.522532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.522532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.522532 (E_RNA) where: Base-Base interactions energy: -187.443 where: short stacking energy: -81.166 Base-Backbone interact. energy: -0.343 local terms energy: -84.736646 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -18.068 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: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -254.654315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.654315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.654315 (E_RNA) where: Base-Base interactions energy: -170.362 where: short stacking energy: -63.349 Base-Backbone interact. energy: 0.951 local terms energy: -85.243157 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -16.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -179.571656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.571656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.571656 (E_RNA) where: Base-Base interactions energy: -108.085 where: short stacking energy: -58.447 Base-Backbone interact. energy: -0.958 local terms energy: -70.528104 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -13.384 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -14.903 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: 297 Temperature: 1.100000 Total energy: -207.603746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.603746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.603746 (E_RNA) where: Base-Base interactions energy: -136.302 where: short stacking energy: -64.339 Base-Backbone interact. energy: 2.159 local terms energy: -73.460417 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -14.174 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -18.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -222.208013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.208013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.208013 (E_RNA) where: Base-Base interactions energy: -153.320 where: short stacking energy: -60.484 Base-Backbone interact. energy: -0.136 local terms energy: -68.752296 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -12.245 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -7.164 tors. eta vs tors. theta energy: -14.510 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: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -111.274474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.274474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.274474 (E_RNA) where: Base-Base interactions energy: -58.176 where: short stacking energy: -25.320 Base-Backbone interact. energy: -0.304 local terms energy: -52.794778 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -1.023 tors. eta vs tors. theta energy: -3.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -94.131384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.131384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.131384 (E_RNA) where: Base-Base interactions energy: -56.610 where: short stacking energy: -26.918 Base-Backbone interact. energy: 2.994 local terms energy: -40.515496 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -8.071 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -2.787 tors. eta vs tors. theta energy: -0.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -142.181348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.181348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.181348 (E_RNA) where: Base-Base interactions energy: -78.605 where: short stacking energy: -25.336 Base-Backbone interact. energy: -1.192 local terms energy: -62.384844 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -11.002 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -0.297 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: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -84.384831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.384831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.384831 (E_RNA) where: Base-Base interactions energy: -32.961 where: short stacking energy: -16.840 Base-Backbone interact. energy: 1.074 local terms energy: -52.497346 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -11.630 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: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -282.617709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.617709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.617709 (E_RNA) where: Base-Base interactions energy: -196.014 where: short stacking energy: -73.728 Base-Backbone interact. energy: -0.087 local terms energy: -86.516265 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -13.205 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: 2, replica: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -265.126246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.126246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.126246 (E_RNA) where: Base-Base interactions energy: -188.328 where: short stacking energy: -70.473 Base-Backbone interact. energy: -0.519 local terms energy: -76.278862 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -14.754 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: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -257.100247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.100247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.100247 (E_RNA) where: Base-Base interactions energy: -180.772 where: short stacking energy: -74.216 Base-Backbone interact. energy: -0.513 local terms energy: -75.815570 where: bonds (distance) C4'-P energy: -11.654 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -16.537 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: 298 Temperature: 1.050000 Total energy: -183.512058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.512058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.512058 (E_RNA) where: Base-Base interactions energy: -116.347 where: short stacking energy: -51.032 Base-Backbone interact. energy: -0.164 local terms energy: -67.001821 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -14.136 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -10.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -231.406484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.406484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.406484 (E_RNA) where: Base-Base interactions energy: -151.542 where: short stacking energy: -62.019 Base-Backbone interact. energy: -0.083 local terms energy: -79.780975 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -12.089 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -18.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -215.439835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.439835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.439835 (E_RNA) where: Base-Base interactions energy: -134.242 where: short stacking energy: -53.910 Base-Backbone interact. energy: 0.022 local terms energy: -81.220031 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -12.211 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -20.603 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: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -117.569177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.569177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.569177 (E_RNA) where: Base-Base interactions energy: -60.102 where: short stacking energy: -30.580 Base-Backbone interact. energy: -0.184 local terms energy: -57.282734 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -1.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -88.289495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.289495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.289495 (E_RNA) where: Base-Base interactions energy: -26.800 where: short stacking energy: -26.563 Base-Backbone interact. energy: -0.200 local terms energy: -61.289903 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -9.434 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: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -82.894526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.894526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.894526 (E_RNA) where: Base-Base interactions energy: -27.675 where: short stacking energy: -23.883 Base-Backbone interact. energy: -0.273 local terms energy: -54.946990 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -11.842 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: 0.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -96.296826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.296826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.296826 (E_RNA) where: Base-Base interactions energy: -47.354 where: short stacking energy: -20.523 Base-Backbone interact. energy: 2.769 local terms energy: -51.711849 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -12.722 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: 6.500 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: 299 Temperature: 0.900000 Total energy: -287.698433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.698433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.698433 (E_RNA) where: Base-Base interactions energy: -200.529 where: short stacking energy: -73.927 Base-Backbone interact. energy: -1.123 local terms energy: -86.047161 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -17.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -262.985409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.985409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.985409 (E_RNA) where: Base-Base interactions energy: -184.226 where: short stacking energy: -65.856 Base-Backbone interact. energy: -0.717 local terms energy: -78.042141 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -14.432 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -14.609 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: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -263.125412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.125412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.125412 (E_RNA) where: Base-Base interactions energy: -183.361 where: short stacking energy: -72.377 Base-Backbone interact. energy: 0.299 local terms energy: -80.063785 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -13.608 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -14.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -246.674165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.674165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.674165 (E_RNA) where: Base-Base interactions energy: -166.258 where: short stacking energy: -61.331 Base-Backbone interact. energy: -0.063 local terms energy: -80.352737 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -20.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -218.306642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.306642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.306642 (E_RNA) where: Base-Base interactions energy: -141.402 where: short stacking energy: -55.164 Base-Backbone interact. energy: -0.895 local terms energy: -76.010027 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -7.685 tors. eta vs tors. theta energy: -17.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -194.529407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.529407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.529407 (E_RNA) where: Base-Base interactions energy: -128.147 where: short stacking energy: -54.379 Base-Backbone interact. energy: -1.665 local terms energy: -64.717003 where: bonds (distance) C4'-P energy: -10.060 bonds (distance) P-C4' energy: -14.073 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -10.299 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: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -134.167134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.167134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.167134 (E_RNA) where: Base-Base interactions energy: -78.313 where: short stacking energy: -34.596 Base-Backbone interact. energy: -0.121 local terms energy: -55.732927 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -9.736 flat angles P-C4'-P energy: -9.923 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: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -86.210743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.210743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.210743 (E_RNA) where: Base-Base interactions energy: -31.114 where: short stacking energy: -20.229 Base-Backbone interact. energy: -1.083 local terms energy: -54.013634 where: bonds (distance) C4'-P energy: -11.043 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -6.746 tors. eta vs tors. theta energy: 0.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -89.385357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.385357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.385357 (E_RNA) where: Base-Base interactions energy: -29.410 where: short stacking energy: -18.713 Base-Backbone interact. energy: -0.134 local terms energy: -59.841408 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -5.517 tors. eta vs tors. theta energy: -1.066 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: 299 Temperature: 1.350000 Total energy: -89.792655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.792655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.792655 (E_RNA) where: Base-Base interactions energy: -45.256 where: short stacking energy: -17.176 Base-Backbone interact. energy: -0.871 local terms energy: -43.664832 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -13.448 flat angles C4'-P-C4' energy: -10.511 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: 4.222 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: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -273.963496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.963496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.963496 (E_RNA) where: Base-Base interactions energy: -187.373 where: short stacking energy: -73.495 Base-Backbone interact. energy: -0.011 local terms energy: -86.579819 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -18.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -273.250426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.250426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.250426 (E_RNA) where: Base-Base interactions energy: -192.411 where: short stacking energy: -74.380 Base-Backbone interact. energy: 0.401 local terms energy: -81.240370 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -12.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -238.329207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.329207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.329207 (E_RNA) where: Base-Base interactions energy: -161.990 where: short stacking energy: -63.049 Base-Backbone interact. energy: -0.316 local terms energy: -76.023106 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -16.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -259.837714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.837714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.837714 (E_RNA) where: Base-Base interactions energy: -181.650 where: short stacking energy: -65.728 Base-Backbone interact. energy: 0.815 local terms energy: -79.002845 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -14.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -201.937559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.937559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.937559 (E_RNA) where: Base-Base interactions energy: -123.215 where: short stacking energy: -54.770 Base-Backbone interact. energy: -0.459 local terms energy: -78.263672 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -17.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -200.869796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.869796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.869796 (E_RNA) where: Base-Base interactions energy: -130.157 where: short stacking energy: -50.223 Base-Backbone interact. energy: 0.188 local terms energy: -70.901264 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -13.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -128.233742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.233742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.233742 (E_RNA) where: Base-Base interactions energy: -74.920 where: short stacking energy: -36.113 Base-Backbone interact. energy: -0.127 local terms energy: -53.186620 where: bonds (distance) C4'-P energy: -9.375 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -6.150 tors. eta vs tors. theta energy: -1.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -83.229734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.229734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.229734 (E_RNA) where: Base-Base interactions energy: -30.358 where: short stacking energy: -19.152 Base-Backbone interact. energy: -0.093 local terms energy: -52.779244 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -13.328 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: 2.884 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: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -90.119834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.119834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.119834 (E_RNA) where: Base-Base interactions energy: -35.243 where: short stacking energy: -30.391 Base-Backbone interact. energy: 1.663 local terms energy: -56.540551 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -1.213 tors. eta vs tors. theta energy: -2.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -86.666819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.666819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.666819 (E_RNA) where: Base-Base interactions energy: -32.430 where: short stacking energy: -18.137 Base-Backbone interact. energy: 2.306 local terms energy: -56.542612 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -13.249 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: 0.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -278.356260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.356260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.356260 (E_RNA) where: Base-Base interactions energy: -192.127 where: short stacking energy: -74.983 Base-Backbone interact. energy: 0.234 local terms energy: -86.462553 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -18.895 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: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -264.678926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.678926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.678926 (E_RNA) where: Base-Base interactions energy: -182.549 where: short stacking energy: -66.202 Base-Backbone interact. energy: -0.956 local terms energy: -81.173938 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -18.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -240.824166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.824166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.824166 (E_RNA) where: Base-Base interactions energy: -160.275 where: short stacking energy: -57.250 Base-Backbone interact. energy: -0.825 local terms energy: -79.723850 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -16.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -255.834520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.834520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.834520 (E_RNA) where: Base-Base interactions energy: -179.623 where: short stacking energy: -65.433 Base-Backbone interact. energy: -0.730 local terms energy: -75.481115 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: -18.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -190.255922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.255922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.255922 (E_RNA) where: Base-Base interactions energy: -116.281 where: short stacking energy: -54.272 Base-Backbone interact. energy: -0.139 local terms energy: -73.836360 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -13.415 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: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -201.870032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.870032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.870032 (E_RNA) where: Base-Base interactions energy: -131.873 where: short stacking energy: -50.093 Base-Backbone interact. energy: -0.105 local terms energy: -69.891769 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -14.042 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -13.354 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: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -139.740742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.740742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.740742 (E_RNA) where: Base-Base interactions energy: -74.749 where: short stacking energy: -48.699 Base-Backbone interact. energy: -0.146 local terms energy: -64.845634 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -13.629 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -8.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -103.797773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.797773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.797773 (E_RNA) where: Base-Base interactions energy: -40.999 where: short stacking energy: -32.458 Base-Backbone interact. energy: -0.215 local terms energy: -62.584717 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -6.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -94.660300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.660300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.660300 (E_RNA) where: Base-Base interactions energy: -44.694 where: short stacking energy: -21.794 Base-Backbone interact. energy: -0.101 local terms energy: -49.865399 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -11.351 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -7.380 tors. eta vs tors. theta energy: 3.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -92.811247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.811247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.811247 (E_RNA) where: Base-Base interactions energy: -39.764 where: short stacking energy: -21.612 Base-Backbone interact. energy: -1.144 local terms energy: -51.903568 where: bonds (distance) C4'-P energy: -9.241 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -9.333 flat angles P-C4'-P energy: -10.195 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: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -281.337925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.337925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.337925 (E_RNA) where: Base-Base interactions energy: -195.700 where: short stacking energy: -76.199 Base-Backbone interact. energy: 0.171 local terms energy: -85.809498 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -17.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -270.557449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.557449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.557449 (E_RNA) where: Base-Base interactions energy: -183.056 where: short stacking energy: -74.483 Base-Backbone interact. energy: -0.031 local terms energy: -87.470744 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -17.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -267.303844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.303844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.303844 (E_RNA) where: Base-Base interactions energy: -187.981 where: short stacking energy: -74.605 Base-Backbone interact. energy: 0.647 local terms energy: -79.970099 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -18.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -219.421016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.421016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.421016 (E_RNA) where: Base-Base interactions energy: -141.216 where: short stacking energy: -54.607 Base-Backbone interact. energy: -2.127 local terms energy: -76.077936 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -12.462 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -14.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -216.974522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.974522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.974522 (E_RNA) where: Base-Base interactions energy: -144.908 where: short stacking energy: -52.213 Base-Backbone interact. energy: 0.879 local terms energy: -72.945220 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -13.385 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: -18.234 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: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -188.570317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.570317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.570317 (E_RNA) where: Base-Base interactions energy: -121.463 where: short stacking energy: -49.660 Base-Backbone interact. energy: -0.452 local terms energy: -66.655509 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -14.386 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -12.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -95.194403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.194403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.194403 (E_RNA) where: Base-Base interactions energy: -32.375 where: short stacking energy: -21.065 Base-Backbone interact. energy: -0.248 local terms energy: -62.570987 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -12.594 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -6.194 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: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -101.719032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.719032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.719032 (E_RNA) where: Base-Base interactions energy: -48.986 where: short stacking energy: -29.546 Base-Backbone interact. energy: -0.326 local terms energy: -52.407186 where: bonds (distance) C4'-P energy: -7.131 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -13.025 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -0.157 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: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -103.447732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.447732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.447732 (E_RNA) where: Base-Base interactions energy: -36.102 where: short stacking energy: -34.649 Base-Backbone interact. energy: -0.143 local terms energy: -67.202841 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -16.112 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -14.338 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: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -90.643260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.643260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.643260 (E_RNA) where: Base-Base interactions energy: -38.160 where: short stacking energy: -23.229 Base-Backbone interact. energy: 0.880 local terms energy: -53.363200 where: bonds (distance) C4'-P energy: -10.783 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: 1.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -283.215776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.215776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.215776 (E_RNA) where: Base-Base interactions energy: -197.772 where: short stacking energy: -79.203 Base-Backbone interact. energy: 1.071 local terms energy: -86.514972 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -18.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -272.558318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.558318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.558318 (E_RNA) where: Base-Base interactions energy: -195.832 where: short stacking energy: -76.142 Base-Backbone interact. energy: 2.549 local terms energy: -79.275121 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -14.311 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -17.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -275.780676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.780676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.780676 (E_RNA) where: Base-Base interactions energy: -189.533 where: short stacking energy: -71.707 Base-Backbone interact. energy: -1.391 local terms energy: -84.856662 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -20.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -211.223924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.223924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.223924 (E_RNA) where: Base-Base interactions energy: -129.735 where: short stacking energy: -50.566 Base-Backbone interact. energy: -0.157 local terms energy: -81.331645 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -12.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -224.070759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.070759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.070759 (E_RNA) where: Base-Base interactions energy: -153.283 where: short stacking energy: -57.223 Base-Backbone interact. energy: -0.264 local terms energy: -70.523822 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -11.778 flat angles C4'-P-C4' energy: -13.856 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -19.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -166.312765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.312765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.312765 (E_RNA) where: Base-Base interactions energy: -94.282 where: short stacking energy: -50.568 Base-Backbone interact. energy: -0.128 local terms energy: -71.903160 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -13.485 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -11.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -102.637338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.637338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.637338 (E_RNA) where: Base-Base interactions energy: -44.805 where: short stacking energy: -33.278 Base-Backbone interact. energy: -0.100 local terms energy: -57.731851 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -2.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -107.396774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.396774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.396774 (E_RNA) where: Base-Base interactions energy: -46.241 where: short stacking energy: -30.911 Base-Backbone interact. energy: -0.102 local terms energy: -61.053240 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -13.203 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -7.066 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: 303 Temperature: 1.300000 Total energy: -91.046044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.046044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.046044 (E_RNA) where: Base-Base interactions energy: -33.423 where: short stacking energy: -29.874 Base-Backbone interact. energy: -0.178 local terms energy: -57.444136 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: 2.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -81.088689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.088689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.088689 (E_RNA) where: Base-Base interactions energy: -18.439 where: short stacking energy: -15.288 Base-Backbone interact. energy: -0.064 local terms energy: -62.586208 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -0.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -279.582655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.582655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.582655 (E_RNA) where: Base-Base interactions energy: -204.933 where: short stacking energy: -74.639 Base-Backbone interact. energy: -0.019 local terms energy: -74.630702 where: bonds (distance) C4'-P energy: -13.073 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -20.451 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: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -276.835613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.835613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.835613 (E_RNA) where: Base-Base interactions energy: -187.783 where: short stacking energy: -79.858 Base-Backbone interact. energy: -0.064 local terms energy: -88.989194 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -20.241 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: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -264.192310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.192310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.192310 (E_RNA) where: Base-Base interactions energy: -181.936 where: short stacking energy: -62.796 Base-Backbone interact. energy: -0.319 local terms energy: -81.937023 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -17.373 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: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -220.755541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.755541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.755541 (E_RNA) where: Base-Base interactions energy: -139.476 where: short stacking energy: -53.592 Base-Backbone interact. energy: -0.799 local terms energy: -80.480478 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -12.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -203.606773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.606773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.606773 (E_RNA) where: Base-Base interactions energy: -139.280 where: short stacking energy: -61.930 Base-Backbone interact. energy: -0.010 local terms energy: -64.316247 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -10.913 flat angles P-C4'-P energy: -4.966 tors. eta vs tors. theta energy: -16.039 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: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -173.490216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.490216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.490216 (E_RNA) where: Base-Base interactions energy: -110.128 where: short stacking energy: -51.516 Base-Backbone interact. energy: -0.186 local terms energy: -63.176093 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -12.208 flat angles C4'-P-C4' energy: -10.031 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -14.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -97.020593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.020593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.020593 (E_RNA) where: Base-Base interactions energy: -36.231 where: short stacking energy: -34.995 Base-Backbone interact. energy: -0.094 local terms energy: -60.695262 where: bonds (distance) C4'-P energy: -12.173 bonds (distance) P-C4' energy: -12.345 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -5.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -105.530438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.530438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.530438 (E_RNA) where: Base-Base interactions energy: -41.627 where: short stacking energy: -40.425 Base-Backbone interact. energy: -0.106 local terms energy: -63.797803 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -4.162 tors. eta vs tors. theta energy: -8.730 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: 304 Temperature: 1.300000 Total energy: -82.071993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.071993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.071993 (E_RNA) where: Base-Base interactions energy: -35.459 where: short stacking energy: -15.954 Base-Backbone interact. energy: 0.060 local terms energy: -46.673624 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -13.280 flat angles P-C4'-P energy: -2.984 tors. eta vs tors. theta energy: -0.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -78.584926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.584926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.584926 (E_RNA) where: Base-Base interactions energy: -18.822 where: short stacking energy: -13.570 Base-Backbone interact. energy: -1.222 local terms energy: -58.540603 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: 0.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -279.391670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.391670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.391670 (E_RNA) where: Base-Base interactions energy: -199.374 where: short stacking energy: -77.229 Base-Backbone interact. energy: 0.058 local terms energy: -80.075653 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -12.780 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -21.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -269.240897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.240897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.240897 (E_RNA) where: Base-Base interactions energy: -188.612 where: short stacking energy: -73.109 Base-Backbone interact. energy: 0.398 local terms energy: -81.027023 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -16.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -264.278040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.278040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.278040 (E_RNA) where: Base-Base interactions energy: -180.830 where: short stacking energy: -61.173 Base-Backbone interact. energy: -0.005 local terms energy: -83.442293 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -18.053 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: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -223.591584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.591584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.591584 (E_RNA) where: Base-Base interactions energy: -141.099 where: short stacking energy: -58.001 Base-Backbone interact. energy: -0.796 local terms energy: -81.696972 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -15.938 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: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -214.632580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.632580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.632580 (E_RNA) where: Base-Base interactions energy: -136.817 where: short stacking energy: -58.107 Base-Backbone interact. energy: -0.210 local terms energy: -77.606198 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -15.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -168.497014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.497014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.497014 (E_RNA) where: Base-Base interactions energy: -101.686 where: short stacking energy: -45.123 Base-Backbone interact. energy: -0.034 local terms energy: -66.776840 where: bonds (distance) C4'-P energy: -11.137 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -10.137 flat angles P-C4'-P energy: -13.369 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: 7, replica: 8 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -99.979159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.979159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.979159 (E_RNA) where: Base-Base interactions energy: -42.061 where: short stacking energy: -18.945 Base-Backbone interact. energy: 0.334 local terms energy: -58.251655 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: 6.226 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: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -100.635255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.635255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.635255 (E_RNA) where: Base-Base interactions energy: -49.627 where: short stacking energy: -33.720 Base-Backbone interact. energy: 2.114 local terms energy: -53.121843 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -7.532 tors. eta vs tors. theta energy: 1.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -80.251307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.251307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.251307 (E_RNA) where: Base-Base interactions energy: -27.442 where: short stacking energy: -27.442 Base-Backbone interact. energy: 0.076 local terms energy: -52.885357 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -13.689 flat angles C4'-P-C4' energy: -12.542 flat angles P-C4'-P energy: -7.594 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: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -82.306951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.306951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.306951 (E_RNA) where: Base-Base interactions energy: -23.981 where: short stacking energy: -21.134 Base-Backbone interact. energy: 0.155 local terms energy: -58.481507 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -11.540 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: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -282.503612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.503612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.503612 (E_RNA) where: Base-Base interactions energy: -203.200 where: short stacking energy: -73.027 Base-Backbone interact. energy: 0.937 local terms energy: -80.240641 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -12.870 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -18.972 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: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -271.198844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.198844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.198844 (E_RNA) where: Base-Base interactions energy: -180.808 where: short stacking energy: -72.014 Base-Backbone interact. energy: -0.863 local terms energy: -89.527802 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -19.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -280.851493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.851493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.851493 (E_RNA) where: Base-Base interactions energy: -192.954 where: short stacking energy: -75.183 Base-Backbone interact. energy: 0.688 local terms energy: -88.585721 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -18.178 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: 306 Temperature: 1.050000 Total energy: -225.735474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.735474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.735474 (E_RNA) where: Base-Base interactions energy: -149.048 where: short stacking energy: -45.719 Base-Backbone interact. energy: -0.689 local terms energy: -75.997832 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -16.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -212.367105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.367105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.367105 (E_RNA) where: Base-Base interactions energy: -140.462 where: short stacking energy: -36.587 Base-Backbone interact. energy: -0.187 local terms energy: -71.718391 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -8.790 tors. eta vs tors. theta energy: -12.813 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: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -177.966266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.966266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.966266 (E_RNA) where: Base-Base interactions energy: -116.142 where: short stacking energy: -59.725 Base-Backbone interact. energy: -0.115 local terms energy: -61.710255 where: bonds (distance) C4'-P energy: -12.002 bonds (distance) P-C4' energy: -12.666 flat angles C4'-P-C4' energy: -9.947 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -14.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -103.983586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.983586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.983586 (E_RNA) where: Base-Base interactions energy: -39.090 where: short stacking energy: -33.673 Base-Backbone interact. energy: -0.076 local terms energy: -64.816830 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: 4.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -88.053533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.053533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.053533 (E_RNA) where: Base-Base interactions energy: -32.143 where: short stacking energy: -27.084 Base-Backbone interact. energy: -0.595 local terms energy: -55.314932 where: bonds (distance) C4'-P energy: -11.392 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: 0.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -84.115626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.115626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.115626 (E_RNA) where: Base-Base interactions energy: -36.993 where: short stacking energy: -24.758 Base-Backbone interact. energy: -0.256 local terms energy: -46.867022 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -11.781 flat angles P-C4'-P energy: -5.868 tors. eta vs tors. theta energy: 6.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -90.029011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.029011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.029011 (E_RNA) where: Base-Base interactions energy: -31.635 where: short stacking energy: -31.115 Base-Backbone interact. energy: -0.025 local terms energy: -58.369205 where: bonds (distance) C4'-P energy: -13.781 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -5.072 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: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -265.375113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.375113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.375113 (E_RNA) where: Base-Base interactions energy: -186.589 where: short stacking energy: -66.370 Base-Backbone interact. energy: -0.023 local terms energy: -78.762484 where: bonds (distance) C4'-P energy: -11.966 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -14.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -279.819328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.819328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.819328 (E_RNA) where: Base-Base interactions energy: -202.627 where: short stacking energy: -73.253 Base-Backbone interact. energy: 1.252 local terms energy: -78.443704 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -18.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -257.657031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.657031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.657031 (E_RNA) where: Base-Base interactions energy: -178.541 where: short stacking energy: -74.287 Base-Backbone interact. energy: -0.190 local terms energy: -78.926085 where: bonds (distance) C4'-P energy: -9.542 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -19.241 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: 307 Temperature: 1.050000 Total energy: -217.067411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.067411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.067411 (E_RNA) where: Base-Base interactions energy: -151.466 where: short stacking energy: -54.012 Base-Backbone interact. energy: -0.221 local terms energy: -65.380023 where: bonds (distance) C4'-P energy: -10.847 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -10.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -213.447805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.447805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.447805 (E_RNA) where: Base-Base interactions energy: -157.029 where: short stacking energy: -59.464 Base-Backbone interact. energy: -0.198 local terms energy: -56.220569 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -5.562 flat angles C4'-P-C4' energy: -11.470 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -13.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -176.123363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.123363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.123363 (E_RNA) where: Base-Base interactions energy: -107.711 where: short stacking energy: -51.219 Base-Backbone interact. energy: -1.533 local terms energy: -66.879424 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -12.869 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -12.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -97.817975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.817975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.817975 (E_RNA) where: Base-Base interactions energy: -40.212 where: short stacking energy: -36.436 Base-Backbone interact. energy: -0.060 local terms energy: -57.546032 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -7.185 flat angles C4'-P-C4' energy: -9.277 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -9.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -87.917170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.917170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.917170 (E_RNA) where: Base-Base interactions energy: -33.060 where: short stacking energy: -29.068 Base-Backbone interact. energy: -0.014 local terms energy: -54.843196 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -16.531 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -7.108 tors. eta vs tors. theta energy: -3.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -89.364836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.364836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.364836 (E_RNA) where: Base-Base interactions energy: -32.647 where: short stacking energy: -23.781 Base-Backbone interact. energy: 0.779 local terms energy: -57.497426 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -13.942 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: 0.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -101.831396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.831396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.831396 (E_RNA) where: Base-Base interactions energy: -43.998 where: short stacking energy: -35.609 Base-Backbone interact. energy: 2.783 local terms energy: -60.616279 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -13.834 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -5.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -271.286419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.286419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.286419 (E_RNA) where: Base-Base interactions energy: -193.484 where: short stacking energy: -73.829 Base-Backbone interact. energy: -0.735 local terms energy: -77.067049 where: bonds (distance) C4'-P energy: -13.099 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -18.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -274.862123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.862123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.862123 (E_RNA) where: Base-Base interactions energy: -194.729 where: short stacking energy: -78.616 Base-Backbone interact. energy: -0.301 local terms energy: -79.831950 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -19.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -242.347088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.347088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.347088 (E_RNA) where: Base-Base interactions energy: -166.663 where: short stacking energy: -46.492 Base-Backbone interact. energy: -0.165 local terms energy: -75.519238 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -13.289 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -16.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -255.568176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.568176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.568176 (E_RNA) where: Base-Base interactions energy: -174.539 where: short stacking energy: -56.788 Base-Backbone interact. energy: -0.018 local terms energy: -81.011539 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -12.126 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -20.653 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: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -186.945153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.945153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.945153 (E_RNA) where: Base-Base interactions energy: -116.580 where: short stacking energy: -54.228 Base-Backbone interact. energy: 0.171 local terms energy: -70.536334 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -14.487 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -15.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -206.402845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.402845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.402845 (E_RNA) where: Base-Base interactions energy: -135.537 where: short stacking energy: -47.264 Base-Backbone interact. energy: -0.355 local terms energy: -70.510711 where: bonds (distance) C4'-P energy: -8.575 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -12.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -98.155120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.155120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.155120 (E_RNA) where: Base-Base interactions energy: -38.098 where: short stacking energy: -25.441 Base-Backbone interact. energy: -0.095 local terms energy: -59.961788 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -13.295 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -0.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -97.195207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.195207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.195207 (E_RNA) where: Base-Base interactions energy: -43.381 where: short stacking energy: -19.436 Base-Backbone interact. energy: -0.519 local terms energy: -53.295139 where: bonds (distance) C4'-P energy: -12.545 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -11.089 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -0.220 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: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -105.061592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.061592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.061592 (E_RNA) where: Base-Base interactions energy: -35.998 where: short stacking energy: -35.998 Base-Backbone interact. energy: 0.091 local terms energy: -69.155148 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -6.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -76.651326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.651326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.651326 (E_RNA) where: Base-Base interactions energy: -26.867 where: short stacking energy: -26.771 Base-Backbone interact. energy: -0.195 local terms energy: -49.589927 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -10.856 flat angles P-C4'-P energy: 0.050 tors. eta vs tors. theta energy: -3.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -274.581896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.581896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.581896 (E_RNA) where: Base-Base interactions energy: -188.126 where: short stacking energy: -72.161 Base-Backbone interact. energy: -0.142 local terms energy: -86.313226 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -18.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -276.373175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.373175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.373175 (E_RNA) where: Base-Base interactions energy: -195.658 where: short stacking energy: -74.799 Base-Backbone interact. energy: -0.067 local terms energy: -80.648588 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -16.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -243.281992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.281992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.281992 (E_RNA) where: Base-Base interactions energy: -157.499 where: short stacking energy: -64.064 Base-Backbone interact. energy: -0.185 local terms energy: -85.597818 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -20.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -269.057646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.057646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.057646 (E_RNA) where: Base-Base interactions energy: -191.733 where: short stacking energy: -63.018 Base-Backbone interact. energy: -0.166 local terms energy: -77.158688 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: -16.569 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: 309 Temperature: 1.100000 Total energy: -204.026528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.026528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.026528 (E_RNA) where: Base-Base interactions energy: -135.991 where: short stacking energy: -59.528 Base-Backbone interact. energy: -0.882 local terms energy: -67.154138 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -13.305 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -5.979 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: 6, replica: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -203.816822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.816822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.816822 (E_RNA) where: Base-Base interactions energy: -140.072 where: short stacking energy: -46.818 Base-Backbone interact. energy: -0.342 local terms energy: -63.402716 where: bonds (distance) C4'-P energy: -8.982 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -7.054 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: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -99.571367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.571367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.571367 (E_RNA) where: Base-Base interactions energy: -36.154 where: short stacking energy: -32.227 Base-Backbone interact. energy: -0.126 local terms energy: -63.291199 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -7.064 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: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -102.659576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.659576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.659576 (E_RNA) where: Base-Base interactions energy: -41.124 where: short stacking energy: -28.083 Base-Backbone interact. energy: -0.051 local terms energy: -61.484585 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: -5.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -100.017582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.017582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.017582 (E_RNA) where: Base-Base interactions energy: -43.211 where: short stacking energy: -32.403 Base-Backbone interact. energy: -0.157 local terms energy: -56.649900 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -11.998 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -3.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -88.978986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.978986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.978986 (E_RNA) where: Base-Base interactions energy: -38.611 where: short stacking energy: -19.093 Base-Backbone interact. energy: 1.944 local terms energy: -52.312277 where: bonds (distance) C4'-P energy: -13.541 bonds (distance) P-C4' energy: -8.878 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -1.367 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: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -282.266591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.266591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.266591 (E_RNA) where: Base-Base interactions energy: -200.530 where: short stacking energy: -79.719 Base-Backbone interact. energy: 0.744 local terms energy: -82.480447 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -17.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -272.110831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.110831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.110831 (E_RNA) where: Base-Base interactions energy: -188.439 where: short stacking energy: -68.948 Base-Backbone interact. energy: -0.085 local terms energy: -83.586184 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -19.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -264.475166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.475166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.475166 (E_RNA) where: Base-Base interactions energy: -183.005 where: short stacking energy: -68.496 Base-Backbone interact. energy: -0.709 local terms energy: -80.760691 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -18.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -236.316906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.316906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.316906 (E_RNA) where: Base-Base interactions energy: -151.712 where: short stacking energy: -62.809 Base-Backbone interact. energy: -1.329 local terms energy: -83.275831 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -19.710 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: 310 Temperature: 1.100000 Total energy: -219.495901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.495901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.495901 (E_RNA) where: Base-Base interactions energy: -141.993 where: short stacking energy: -59.998 Base-Backbone interact. energy: -0.098 local terms energy: -77.404063 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -10.951 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -15.007 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: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -204.955058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.955058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.955058 (E_RNA) where: Base-Base interactions energy: -131.589 where: short stacking energy: -52.904 Base-Backbone interact. energy: -0.310 local terms energy: -73.056773 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -7.574 tors. eta vs tors. theta energy: -12.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -102.728255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.728255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.728255 (E_RNA) where: Base-Base interactions energy: -43.976 where: short stacking energy: -33.050 Base-Backbone interact. energy: -0.106 local terms energy: -58.645660 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -2.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -97.367027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.367027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.367027 (E_RNA) where: Base-Base interactions energy: -32.210 where: short stacking energy: -30.715 Base-Backbone interact. energy: -0.181 local terms energy: -64.975672 where: bonds (distance) C4'-P energy: -11.254 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -8.210 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: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -84.472761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.472761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.472761 (E_RNA) where: Base-Base interactions energy: -31.544 where: short stacking energy: -18.837 Base-Backbone interact. energy: -0.139 local terms energy: -52.789777 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -10.282 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: 2.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -97.644895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.644895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.644895 (E_RNA) where: Base-Base interactions energy: -41.513 where: short stacking energy: -29.124 Base-Backbone interact. energy: -0.253 local terms energy: -55.878800 where: bonds (distance) C4'-P energy: -11.255 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -11.942 flat angles P-C4'-P energy: -7.207 tors. eta vs tors. theta energy: -7.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -281.490528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.490528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.490528 (E_RNA) where: Base-Base interactions energy: -196.153 where: short stacking energy: -70.366 Base-Backbone interact. energy: -1.440 local terms energy: -83.898255 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -17.032 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: 311 Temperature: 0.950000 Total energy: -266.469000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.469000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.469000 (E_RNA) where: Base-Base interactions energy: -187.896 where: short stacking energy: -67.568 Base-Backbone interact. energy: 0.290 local terms energy: -78.862455 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -14.290 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: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -263.095455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.095455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.095455 (E_RNA) where: Base-Base interactions energy: -184.822 where: short stacking energy: -75.655 Base-Backbone interact. energy: 1.159 local terms energy: -79.432854 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -16.858 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: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -228.923352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.923352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.923352 (E_RNA) where: Base-Base interactions energy: -152.008 where: short stacking energy: -50.558 Base-Backbone interact. energy: 0.550 local terms energy: -77.465130 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -13.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -225.659931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.659931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.659931 (E_RNA) where: Base-Base interactions energy: -155.667 where: short stacking energy: -67.105 Base-Backbone interact. energy: -0.029 local terms energy: -69.964203 where: bonds (distance) C4'-P energy: -12.316 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -5.997 tors. eta vs tors. theta energy: -18.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -145.641825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.641825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.641825 (E_RNA) where: Base-Base interactions energy: -78.366 where: short stacking energy: -40.718 Base-Backbone interact. energy: -0.138 local terms energy: -67.137740 where: bonds (distance) C4'-P energy: -12.049 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -10.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -113.649723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.649723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.649723 (E_RNA) where: Base-Base interactions energy: -64.567 where: short stacking energy: -28.650 Base-Backbone interact. energy: -0.167 local terms energy: -48.916218 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -11.955 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: 0.695 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: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -93.132850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.132850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.132850 (E_RNA) where: Base-Base interactions energy: -46.422 where: short stacking energy: -19.400 Base-Backbone interact. energy: -0.128 local terms energy: -46.583529 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -13.032 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: 6.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -85.943099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.943099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.943099 (E_RNA) where: Base-Base interactions energy: -31.458 where: short stacking energy: -27.421 Base-Backbone interact. energy: -0.260 local terms energy: -54.225142 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -9.969 flat angles P-C4'-P energy: -6.137 tors. eta vs tors. theta energy: -0.216 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: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -78.465928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.465928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.465928 (E_RNA) where: Base-Base interactions energy: -16.746 where: short stacking energy: -16.746 Base-Backbone interact. energy: 0.543 local terms energy: -62.263632 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -7.822 tors. eta vs tors. theta energy: -0.946 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: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -268.163723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.163723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.163723 (E_RNA) where: Base-Base interactions energy: -187.126 where: short stacking energy: -66.061 Base-Backbone interact. energy: 1.272 local terms energy: -82.309778 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -17.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -270.745996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.745996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.745996 (E_RNA) where: Base-Base interactions energy: -194.483 where: short stacking energy: -65.087 Base-Backbone interact. energy: -0.314 local terms energy: -75.948606 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -12.416 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: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -264.981460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.981460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.981460 (E_RNA) where: Base-Base interactions energy: -192.052 where: short stacking energy: -68.566 Base-Backbone interact. energy: -0.110 local terms energy: -72.818695 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -15.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -224.296132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.296132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.296132 (E_RNA) where: Base-Base interactions energy: -150.326 where: short stacking energy: -53.034 Base-Backbone interact. energy: -1.336 local terms energy: -72.634453 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -13.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -203.133863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.133863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.133863 (E_RNA) where: Base-Base interactions energy: -139.383 where: short stacking energy: -58.376 Base-Backbone interact. energy: 1.042 local terms energy: -64.792968 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -10.285 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -12.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -153.984471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.984471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.984471 (E_RNA) where: Base-Base interactions energy: -89.072 where: short stacking energy: -40.929 Base-Backbone interact. energy: -0.519 local terms energy: -64.393961 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -7.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -96.252641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.252641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.252641 (E_RNA) where: Base-Base interactions energy: -34.522 where: short stacking energy: -31.450 Base-Backbone interact. energy: -0.127 local terms energy: -61.603049 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -13.555 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -4.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -92.146475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.146475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.146475 (E_RNA) where: Base-Base interactions energy: -42.695 where: short stacking energy: -25.163 Base-Backbone interact. energy: -1.022 local terms energy: -48.429905 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -12.986 flat angles C4'-P-C4' energy: -8.101 flat angles P-C4'-P energy: -4.494 tors. eta vs tors. theta energy: -6.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -88.017801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.017801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.017801 (E_RNA) where: Base-Base interactions energy: -23.461 where: short stacking energy: -22.325 Base-Backbone interact. energy: -0.413 local terms energy: -64.143577 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -12.773 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -4.557 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: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -109.332496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.332496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.332496 (E_RNA) where: Base-Base interactions energy: -58.879 where: short stacking energy: -23.645 Base-Backbone interact. energy: 0.865 local terms energy: -51.317941 where: bonds (distance) C4'-P energy: -11.090 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: 0.024 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: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -273.176118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.176118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.176118 (E_RNA) where: Base-Base interactions energy: -192.208 where: short stacking energy: -74.038 Base-Backbone interact. energy: 1.255 local terms energy: -82.222866 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -14.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -276.592232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.592232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.592232 (E_RNA) where: Base-Base interactions energy: -194.669 where: short stacking energy: -77.903 Base-Backbone interact. energy: -0.199 local terms energy: -81.724246 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -11.835 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -19.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -268.806450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.806450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.806450 (E_RNA) where: Base-Base interactions energy: -189.790 where: short stacking energy: -72.967 Base-Backbone interact. energy: -0.002 local terms energy: -79.014350 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -14.302 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: 4, replica: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -220.182949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.182949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.182949 (E_RNA) where: Base-Base interactions energy: -147.274 where: short stacking energy: -47.551 Base-Backbone interact. energy: 0.085 local terms energy: -72.994002 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -11.064 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: 313 Temperature: 1.100000 Total energy: -221.180366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.180366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.180366 (E_RNA) where: Base-Base interactions energy: -141.204 where: short stacking energy: -54.964 Base-Backbone interact. energy: 0.712 local terms energy: -80.687819 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -13.131 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: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -94.028819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.028819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.028819 (E_RNA) where: Base-Base interactions energy: -35.995 where: short stacking energy: -30.136 Base-Backbone interact. energy: 0.061 local terms energy: -58.094453 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -10.753 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -2.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -109.178789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.178789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.178789 (E_RNA) where: Base-Base interactions energy: -44.881 where: short stacking energy: -26.011 Base-Backbone interact. energy: -0.144 local terms energy: -64.154153 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -2.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -94.544661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.544661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.544661 (E_RNA) where: Base-Base interactions energy: -42.233 where: short stacking energy: -27.771 Base-Backbone interact. energy: -0.511 local terms energy: -51.800949 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -3.197 tors. eta vs tors. theta energy: 0.384 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: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -89.344714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.344714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.344714 (E_RNA) where: Base-Base interactions energy: -42.848 where: short stacking energy: -33.369 Base-Backbone interact. energy: -0.323 local terms energy: -46.173588 where: bonds (distance) C4'-P energy: -10.848 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -11.184 flat angles P-C4'-P energy: -3.527 tors. eta vs tors. theta energy: -4.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -91.245128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.245128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.245128 (E_RNA) where: Base-Base interactions energy: -34.094 where: short stacking energy: -28.529 Base-Backbone interact. energy: -0.243 local terms energy: -56.908260 where: bonds (distance) C4'-P energy: -12.266 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: 1.939 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: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -272.804730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.804730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.804730 (E_RNA) where: Base-Base interactions energy: -188.249 where: short stacking energy: -76.292 Base-Backbone interact. energy: -0.248 local terms energy: -84.308185 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -18.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -275.927412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.927412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.927412 (E_RNA) where: Base-Base interactions energy: -193.179 where: short stacking energy: -73.834 Base-Backbone interact. energy: -0.624 local terms energy: -82.124550 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -16.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -267.292895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.292895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.292895 (E_RNA) where: Base-Base interactions energy: -191.150 where: short stacking energy: -69.395 Base-Backbone interact. energy: 1.039 local terms energy: -77.181981 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -18.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -215.338516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.338516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.338516 (E_RNA) where: Base-Base interactions energy: -137.692 where: short stacking energy: -54.917 Base-Backbone interact. energy: -0.062 local terms energy: -77.584500 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -14.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -215.530061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.530061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.530061 (E_RNA) where: Base-Base interactions energy: -139.544 where: short stacking energy: -57.725 Base-Backbone interact. energy: -0.467 local terms energy: -75.519804 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -19.004 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: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -113.088835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.088835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.088835 (E_RNA) where: Base-Base interactions energy: -41.443 where: short stacking energy: -30.791 Base-Backbone interact. energy: -0.161 local terms energy: -71.484199 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -12.782 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: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -89.664003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.664003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.664003 (E_RNA) where: Base-Base interactions energy: -28.740 where: short stacking energy: -28.612 Base-Backbone interact. energy: -1.083 local terms energy: -59.841159 where: bonds (distance) C4'-P energy: -12.472 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -2.436 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: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -94.077296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.077296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.077296 (E_RNA) where: Base-Base interactions energy: -40.682 where: short stacking energy: -31.429 Base-Backbone interact. energy: 0.251 local terms energy: -53.646694 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -8.919 flat angles P-C4'-P energy: -6.938 tors. eta vs tors. theta energy: -4.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -84.014175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.014175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.014175 (E_RNA) where: Base-Base interactions energy: -26.406 where: short stacking energy: -25.638 Base-Backbone interact. energy: -0.009 local terms energy: -57.599440 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: -2.659 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: 314 Temperature: 1.350000 Total energy: -86.503681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.503681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.503681 (E_RNA) where: Base-Base interactions energy: -37.052 where: short stacking energy: -18.881 Base-Backbone interact. energy: -0.150 local terms energy: -49.301801 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -13.118 flat angles P-C4'-P energy: -2.885 tors. eta vs tors. theta energy: 0.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -285.971353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.971353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.971353 (E_RNA) where: Base-Base interactions energy: -205.728 where: short stacking energy: -74.696 Base-Backbone interact. energy: 2.488 local terms energy: -82.732134 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -18.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -267.710366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.710366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.710366 (E_RNA) where: Base-Base interactions energy: -184.515 where: short stacking energy: -64.420 Base-Backbone interact. energy: -0.033 local terms energy: -83.162775 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -14.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -272.645127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.645127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.645127 (E_RNA) where: Base-Base interactions energy: -191.699 where: short stacking energy: -70.051 Base-Backbone interact. energy: -1.120 local terms energy: -79.826196 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -13.881 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: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -229.436429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.436429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.436429 (E_RNA) where: Base-Base interactions energy: -150.126 where: short stacking energy: -62.764 Base-Backbone interact. energy: -0.828 local terms energy: -78.482522 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -13.791 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -16.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -228.238112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.238112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.238112 (E_RNA) where: Base-Base interactions energy: -146.237 where: short stacking energy: -71.563 Base-Backbone interact. energy: -0.017 local terms energy: -81.983696 where: bonds (distance) C4'-P energy: -12.218 bonds (distance) P-C4' energy: -13.904 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -21.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -112.532264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.532264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.532264 (E_RNA) where: Base-Base interactions energy: -47.798 where: short stacking energy: -41.634 Base-Backbone interact. energy: -0.064 local terms energy: -64.670686 where: bonds (distance) C4'-P energy: -12.125 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -13.985 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -6.874 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: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -101.450991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.450991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.450991 (E_RNA) where: Base-Base interactions energy: -32.368 where: short stacking energy: -23.193 Base-Backbone interact. energy: -0.414 local terms energy: -68.669798 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -4.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -98.364445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.364445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.364445 (E_RNA) where: Base-Base interactions energy: -43.991 where: short stacking energy: -26.980 Base-Backbone interact. energy: -0.445 local terms energy: -53.928943 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -11.062 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -6.020 tors. eta vs tors. theta energy: -2.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -97.491073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.491073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.491073 (E_RNA) where: Base-Base interactions energy: -45.380 where: short stacking energy: -20.458 Base-Backbone interact. energy: -2.401 local terms energy: -49.709860 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -9.405 flat angles P-C4'-P energy: -7.866 tors. eta vs tors. theta energy: 1.499 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: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -78.010952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.010952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.010952 (E_RNA) where: Base-Base interactions energy: -26.304 where: short stacking energy: -23.321 Base-Backbone interact. energy: -0.302 local terms energy: -51.405100 where: bonds (distance) C4'-P energy: -11.846 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -13.013 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: 1.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -283.552214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.552214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.552214 (E_RNA) where: Base-Base interactions energy: -192.966 where: short stacking energy: -76.392 Base-Backbone interact. energy: -0.038 local terms energy: -90.547904 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -20.187 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: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -268.497026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.497026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.497026 (E_RNA) where: Base-Base interactions energy: -183.594 where: short stacking energy: -70.864 Base-Backbone interact. energy: -0.609 local terms energy: -84.294043 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -18.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -264.143069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.143069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.143069 (E_RNA) where: Base-Base interactions energy: -184.209 where: short stacking energy: -69.334 Base-Backbone interact. energy: -0.088 local terms energy: -79.845397 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -16.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -220.130722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.130722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.130722 (E_RNA) where: Base-Base interactions energy: -145.328 where: short stacking energy: -52.235 Base-Backbone interact. energy: -0.170 local terms energy: -74.632342 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -13.195 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -12.223 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: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -220.328382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.328382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.328382 (E_RNA) where: Base-Base interactions energy: -146.711 where: short stacking energy: -63.491 Base-Backbone interact. energy: -0.087 local terms energy: -73.531042 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -14.369 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -6.571 tors. eta vs tors. theta energy: -16.740 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: 6, replica: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -99.880101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.880101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.880101 (E_RNA) where: Base-Base interactions energy: -47.802 where: short stacking energy: -31.891 Base-Backbone interact. energy: -0.322 local terms energy: -51.756327 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -12.548 flat angles P-C4'-P energy: -3.600 tors. eta vs tors. theta energy: -4.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -91.914871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.914871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.914871 (E_RNA) where: Base-Base interactions energy: -33.568 where: short stacking energy: -25.871 Base-Backbone interact. energy: 0.509 local terms energy: -58.855624 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -11.591 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -0.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -94.685610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.685610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.685610 (E_RNA) where: Base-Base interactions energy: -38.713 where: short stacking energy: -14.091 Base-Backbone interact. energy: -2.446 local terms energy: -53.526771 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: 3.697 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: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -82.135909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.135909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.135909 (E_RNA) where: Base-Base interactions energy: -26.728 where: short stacking energy: -22.925 Base-Backbone interact. energy: 0.092 local terms energy: -55.499350 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -5.558 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: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -107.961116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.961116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.961116 (E_RNA) where: Base-Base interactions energy: -52.829 where: short stacking energy: -27.336 Base-Backbone interact. energy: -0.264 local terms energy: -54.867772 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -5.215 tors. eta vs tors. theta energy: -0.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -279.967129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.967129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.967129 (E_RNA) where: Base-Base interactions energy: -191.205 where: short stacking energy: -72.745 Base-Backbone interact. energy: -1.161 local terms energy: -87.601441 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -19.317 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: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -279.679152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.679152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.679152 (E_RNA) where: Base-Base interactions energy: -199.642 where: short stacking energy: -68.515 Base-Backbone interact. energy: -0.095 local terms energy: -79.942052 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -16.192 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: 317 Temperature: 1.000000 Total energy: -260.349146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.349146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.349146 (E_RNA) where: Base-Base interactions energy: -189.825 where: short stacking energy: -69.582 Base-Backbone interact. energy: -0.142 local terms energy: -70.381631 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -12.745 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -16.027 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: 317 Temperature: 1.050000 Total energy: -227.660922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.660922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.660922 (E_RNA) where: Base-Base interactions energy: -141.470 where: short stacking energy: -62.085 Base-Backbone interact. energy: -0.099 local terms energy: -86.092337 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -20.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -220.222678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.222678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.222678 (E_RNA) where: Base-Base interactions energy: -141.085 where: short stacking energy: -51.923 Base-Backbone interact. energy: -0.721 local terms energy: -78.416568 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -11.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -117.459832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.459832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.459832 (E_RNA) where: Base-Base interactions energy: -52.269 where: short stacking energy: -32.575 Base-Backbone interact. energy: -0.867 local terms energy: -64.323443 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -5.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -110.733321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.733321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.733321 (E_RNA) where: Base-Base interactions energy: -49.728 where: short stacking energy: -21.605 Base-Backbone interact. energy: -0.798 local terms energy: -60.207292 where: bonds (distance) C4'-P energy: -11.440 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -0.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -87.092770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.092770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.092770 (E_RNA) where: Base-Base interactions energy: -24.659 where: short stacking energy: -21.952 Base-Backbone interact. energy: -0.100 local terms energy: -62.333322 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -2.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -92.852761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.852761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.852761 (E_RNA) where: Base-Base interactions energy: -39.407 where: short stacking energy: -18.038 Base-Backbone interact. energy: -0.553 local terms energy: -52.892792 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -15.573 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: 2.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -82.297375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.297375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.297375 (E_RNA) where: Base-Base interactions energy: -30.668 where: short stacking energy: -23.972 Base-Backbone interact. energy: -0.274 local terms energy: -51.354871 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -12.968 flat angles P-C4'-P energy: -7.123 tors. eta vs tors. theta energy: -0.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -279.796562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.796562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.796562 (E_RNA) where: Base-Base interactions energy: -199.678 where: short stacking energy: -70.289 Base-Backbone interact. energy: -0.007 local terms energy: -80.111471 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -12.731 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: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -273.530817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.530817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.530817 (E_RNA) where: Base-Base interactions energy: -197.197 where: short stacking energy: -68.863 Base-Backbone interact. energy: 4.012 local terms energy: -80.345904 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -13.344 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -17.475 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: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -266.653430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.653430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.653430 (E_RNA) where: Base-Base interactions energy: -181.210 where: short stacking energy: -75.100 Base-Backbone interact. energy: -0.018 local terms energy: -85.425090 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -16.454 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: 318 Temperature: 1.050000 Total energy: -232.864467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.864467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.864467 (E_RNA) where: Base-Base interactions energy: -151.173 where: short stacking energy: -65.698 Base-Backbone interact. energy: -0.910 local terms energy: -80.781046 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -20.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -217.691251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.691251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.691251 (E_RNA) where: Base-Base interactions energy: -144.581 where: short stacking energy: -47.003 Base-Backbone interact. energy: -0.721 local terms energy: -72.388409 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -12.570 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -12.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -97.409055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.409055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.409055 (E_RNA) where: Base-Base interactions energy: -39.712 where: short stacking energy: -36.119 Base-Backbone interact. energy: -0.318 local terms energy: -57.379170 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -14.407 flat angles C4'-P-C4' energy: -13.390 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -4.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -115.796286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.796286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.796286 (E_RNA) where: Base-Base interactions energy: -50.546 where: short stacking energy: -31.116 Base-Backbone interact. energy: -0.344 local terms energy: -64.905910 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -4.932 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: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -90.103614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.103614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.103614 (E_RNA) where: Base-Base interactions energy: -36.539 where: short stacking energy: -32.927 Base-Backbone interact. energy: -0.263 local terms energy: -53.302088 where: bonds (distance) C4'-P energy: -10.135 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -5.175 tors. eta vs tors. theta energy: -4.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -86.292724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.292724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.292724 (E_RNA) where: Base-Base interactions energy: -30.170 where: short stacking energy: -19.749 Base-Backbone interact. energy: -0.165 local terms energy: -55.958159 where: bonds (distance) C4'-P energy: -9.704 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -12.904 flat angles P-C4'-P energy: -11.698 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: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -88.156935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.156935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.156935 (E_RNA) where: Base-Base interactions energy: -30.888 where: short stacking energy: -27.184 Base-Backbone interact. energy: -0.399 local terms energy: -56.870050 where: bonds (distance) C4'-P energy: -11.817 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -8.371 tors. eta vs tors. theta energy: -4.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -277.119850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.119850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.119850 (E_RNA) where: Base-Base interactions energy: -195.692 where: short stacking energy: -71.192 Base-Backbone interact. energy: -0.180 local terms energy: -81.247514 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -6.510 tors. eta vs tors. theta energy: -18.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -280.240654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.240654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.240654 (E_RNA) where: Base-Base interactions energy: -202.229 where: short stacking energy: -69.912 Base-Backbone interact. energy: 1.499 local terms energy: -79.510762 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -15.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -279.305124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.305124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.305124 (E_RNA) where: Base-Base interactions energy: -197.093 where: short stacking energy: -79.571 Base-Backbone interact. energy: -0.011 local terms energy: -82.201101 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -20.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -213.536300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.536300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.536300 (E_RNA) where: Base-Base interactions energy: -134.970 where: short stacking energy: -56.102 Base-Backbone interact. energy: 0.831 local terms energy: -79.397681 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -12.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -214.238901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.238901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.238901 (E_RNA) where: Base-Base interactions energy: -146.915 where: short stacking energy: -49.146 Base-Backbone interact. energy: -0.500 local terms energy: -66.823428 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -5.647 tors. eta vs tors. theta energy: -15.303 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: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -105.638447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.638447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.638447 (E_RNA) where: Base-Base interactions energy: -35.955 where: short stacking energy: -33.296 Base-Backbone interact. energy: 1.387 local terms energy: -71.070831 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -4.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -120.116540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.116540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.116540 (E_RNA) where: Base-Base interactions energy: -68.764 where: short stacking energy: -37.774 Base-Backbone interact. energy: -0.567 local terms energy: -50.784924 where: bonds (distance) C4'-P energy: -6.586 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -5.971 tors. eta vs tors. theta energy: -3.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -87.351341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.351341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.351341 (E_RNA) where: Base-Base interactions energy: -32.868 where: short stacking energy: -17.590 Base-Backbone interact. energy: 0.794 local terms energy: -55.277020 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: 5.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -93.510524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.510524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.510524 (E_RNA) where: Base-Base interactions energy: -42.634 where: short stacking energy: -15.673 Base-Backbone interact. energy: -1.390 local terms energy: -49.486656 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -11.897 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: 2.829 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: 319 Temperature: 1.350000 Total energy: -83.428208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.428208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.428208 (E_RNA) where: Base-Base interactions energy: -30.855 where: short stacking energy: -15.635 Base-Backbone interact. energy: -0.188 local terms energy: -52.385300 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -14.590 flat angles P-C4'-P energy: -8.007 tors. eta vs tors. theta energy: 3.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -276.752576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.752576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.752576 (E_RNA) where: Base-Base interactions energy: -193.608 where: short stacking energy: -70.560 Base-Backbone interact. energy: -0.251 local terms energy: -82.894278 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -18.195 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: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -274.743483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.743483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.743483 (E_RNA) where: Base-Base interactions energy: -198.734 where: short stacking energy: -77.540 Base-Backbone interact. energy: -0.007 local terms energy: -76.002370 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -13.472 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -18.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -273.127631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.127631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.127631 (E_RNA) where: Base-Base interactions energy: -197.758 where: short stacking energy: -75.038 Base-Backbone interact. energy: 0.337 local terms energy: -75.707007 where: bonds (distance) C4'-P energy: -10.348 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -18.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -222.311035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.311035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.311035 (E_RNA) where: Base-Base interactions energy: -149.609 where: short stacking energy: -52.704 Base-Backbone interact. energy: -0.223 local terms energy: -72.479018 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -12.867 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -14.167 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: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -215.172841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.172841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.172841 (E_RNA) where: Base-Base interactions energy: -144.426 where: short stacking energy: -56.535 Base-Backbone interact. energy: -0.656 local terms energy: -70.090721 where: bonds (distance) C4'-P energy: -12.662 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -8.437 tors. eta vs tors. theta energy: -12.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -107.126775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.126775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.126775 (E_RNA) where: Base-Base interactions energy: -40.872 where: short stacking energy: -40.872 Base-Backbone interact. energy: -0.130 local terms energy: -66.124644 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -7.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -97.742218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.742218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.742218 (E_RNA) where: Base-Base interactions energy: -35.278 where: short stacking energy: -35.278 Base-Backbone interact. energy: -0.028 local terms energy: -62.435336 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -12.519 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -7.871 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: 320 Temperature: 1.250000 Total energy: -93.405609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.405609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.405609 (E_RNA) where: Base-Base interactions energy: -43.657 where: short stacking energy: -26.524 Base-Backbone interact. energy: 1.770 local terms energy: -51.519123 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -9.331 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: -2.715 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: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -87.621698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.621698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.621698 (E_RNA) where: Base-Base interactions energy: -35.356 where: short stacking energy: -21.981 Base-Backbone interact. energy: -1.094 local terms energy: -51.171251 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -14.105 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: 1.769 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: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -93.207526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.207526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.207526 (E_RNA) where: Base-Base interactions energy: -36.334 where: short stacking energy: -23.023 Base-Backbone interact. energy: -0.056 local terms energy: -56.817432 where: bonds (distance) C4'-P energy: -10.628 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -6.077 tors. eta vs tors. theta energy: -5.512 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: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -281.991547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.991547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.991547 (E_RNA) where: Base-Base interactions energy: -198.530 where: short stacking energy: -72.078 Base-Backbone interact. energy: -0.768 local terms energy: -82.693351 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -16.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -270.468730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.468730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.468730 (E_RNA) where: Base-Base interactions energy: -193.333 where: short stacking energy: -68.738 Base-Backbone interact. energy: 5.798 local terms energy: -82.933561 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -17.389 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: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -266.940985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.940985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.940985 (E_RNA) where: Base-Base interactions energy: -185.956 where: short stacking energy: -65.323 Base-Backbone interact. energy: -0.037 local terms energy: -80.947594 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -18.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -242.888378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.888378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.888378 (E_RNA) where: Base-Base interactions energy: -165.532 where: short stacking energy: -55.974 Base-Backbone interact. energy: -0.470 local terms energy: -76.886196 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -14.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -215.339036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.339036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.339036 (E_RNA) where: Base-Base interactions energy: -144.716 where: short stacking energy: -56.210 Base-Backbone interact. energy: 2.800 local terms energy: -73.422715 where: bonds (distance) C4'-P energy: -13.025 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -10.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -116.294534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.294534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.294534 (E_RNA) where: Base-Base interactions energy: -52.791 where: short stacking energy: -41.510 Base-Backbone interact. energy: -0.159 local terms energy: -63.344554 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -8.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -103.709200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.709200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.709200 (E_RNA) where: Base-Base interactions energy: -38.877 where: short stacking energy: -38.715 Base-Backbone interact. energy: -0.845 local terms energy: -63.987262 where: bonds (distance) C4'-P energy: -11.412 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -5.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -95.322867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.322867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.322867 (E_RNA) where: Base-Base interactions energy: -37.273 where: short stacking energy: -17.926 Base-Backbone interact. energy: -0.101 local terms energy: -57.948733 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -7.664 tors. eta vs tors. theta energy: -1.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -91.798762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.798762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.798762 (E_RNA) where: Base-Base interactions energy: -37.842 where: short stacking energy: -19.325 Base-Backbone interact. energy: -0.125 local terms energy: -53.831246 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -11.384 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: 0.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -78.479378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.479378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.479378 (E_RNA) where: Base-Base interactions energy: -30.931 where: short stacking energy: -15.523 Base-Backbone interact. energy: 0.542 local terms energy: -48.090779 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -13.551 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: 4.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -285.358153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.358153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.358153 (E_RNA) where: Base-Base interactions energy: -199.736 where: short stacking energy: -79.263 Base-Backbone interact. energy: 0.913 local terms energy: -86.535749 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -20.034 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: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -277.788141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.788141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.788141 (E_RNA) where: Base-Base interactions energy: -200.371 where: short stacking energy: -69.012 Base-Backbone interact. energy: -0.178 local terms energy: -77.239468 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -18.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -260.693483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.693483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.693483 (E_RNA) where: Base-Base interactions energy: -174.409 where: short stacking energy: -68.629 Base-Backbone interact. energy: -0.046 local terms energy: -86.238393 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -19.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -262.193721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.193721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.193721 (E_RNA) where: Base-Base interactions energy: -190.472 where: short stacking energy: -56.852 Base-Backbone interact. energy: 0.012 local terms energy: -71.733322 where: bonds (distance) C4'-P energy: -11.616 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -13.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -212.382150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.382150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.382150 (E_RNA) where: Base-Base interactions energy: -135.656 where: short stacking energy: -45.803 Base-Backbone interact. energy: -0.940 local terms energy: -75.785955 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -16.507 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: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -114.714001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.714001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.714001 (E_RNA) where: Base-Base interactions energy: -49.886 where: short stacking energy: -30.188 Base-Backbone interact. energy: -0.070 local terms energy: -64.758094 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -12.672 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -5.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -102.737148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.737148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.737148 (E_RNA) where: Base-Base interactions energy: -35.731 where: short stacking energy: -33.784 Base-Backbone interact. energy: -0.096 local terms energy: -66.910263 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -14.496 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -5.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -120.405807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.405807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.405807 (E_RNA) where: Base-Base interactions energy: -56.434 where: short stacking energy: -22.022 Base-Backbone interact. energy: -0.764 local terms energy: -63.208615 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -4.025 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: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -95.878544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.878544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.878544 (E_RNA) where: Base-Base interactions energy: -33.932 where: short stacking energy: -26.035 Base-Backbone interact. energy: -0.136 local terms energy: -61.810706 where: bonds (distance) C4'-P energy: -11.961 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -7.800 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: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -98.042813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.042813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.042813 (E_RNA) where: Base-Base interactions energy: -35.024 where: short stacking energy: -29.462 Base-Backbone interact. energy: -0.196 local terms energy: -62.823284 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -3.856 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: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -283.036576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.036576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.036576 (E_RNA) where: Base-Base interactions energy: -197.169 where: short stacking energy: -74.544 Base-Backbone interact. energy: 0.133 local terms energy: -86.000722 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -18.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -271.105966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.105966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.105966 (E_RNA) where: Base-Base interactions energy: -190.785 where: short stacking energy: -80.960 Base-Backbone interact. energy: -0.008 local terms energy: -80.313515 where: bonds (distance) C4'-P energy: -11.250 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -21.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -261.735595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.735595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.735595 (E_RNA) where: Base-Base interactions energy: -180.762 where: short stacking energy: -65.807 Base-Backbone interact. energy: -0.047 local terms energy: -80.925891 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -16.714 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: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -273.893993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.893993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.893993 (E_RNA) where: Base-Base interactions energy: -193.249 where: short stacking energy: -72.992 Base-Backbone interact. energy: -0.657 local terms energy: -79.987659 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -21.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -208.888028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.888028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.888028 (E_RNA) where: Base-Base interactions energy: -136.182 where: short stacking energy: -54.674 Base-Backbone interact. energy: -0.481 local terms energy: -72.225053 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -12.055 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -15.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -133.295921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.295921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.295921 (E_RNA) where: Base-Base interactions energy: -65.560 where: short stacking energy: -28.161 Base-Backbone interact. energy: 2.279 local terms energy: -70.014726 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -7.996 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: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -112.063534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.063534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.063534 (E_RNA) where: Base-Base interactions energy: -47.386 where: short stacking energy: -37.027 Base-Backbone interact. energy: -0.029 local terms energy: -64.648523 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -5.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -106.700519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.700519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.700519 (E_RNA) where: Base-Base interactions energy: -49.881 where: short stacking energy: -28.127 Base-Backbone interact. energy: -0.368 local terms energy: -56.452158 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -8.854 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -2.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -93.249331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.249331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.249331 (E_RNA) where: Base-Base interactions energy: -40.388 where: short stacking energy: -27.758 Base-Backbone interact. energy: -0.203 local terms energy: -52.658309 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -13.632 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -8.284 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: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -101.280311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.280311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.280311 (E_RNA) where: Base-Base interactions energy: -52.304 where: short stacking energy: -32.289 Base-Backbone interact. energy: -1.610 local terms energy: -47.366632 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -13.598 flat angles P-C4'-P energy: -2.604 tors. eta vs tors. theta energy: -6.624 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: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -274.043908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.043908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.043908 (E_RNA) where: Base-Base interactions energy: -191.646 where: short stacking energy: -76.159 Base-Backbone interact. energy: -0.652 local terms energy: -81.746126 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -15.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -270.573295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.573295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.573295 (E_RNA) where: Base-Base interactions energy: -183.918 where: short stacking energy: -74.324 Base-Backbone interact. energy: 1.755 local terms energy: -88.410577 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -20.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -263.233872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.233872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.233872 (E_RNA) where: Base-Base interactions energy: -186.569 where: short stacking energy: -61.925 Base-Backbone interact. energy: -0.399 local terms energy: -76.266242 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: -18.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -256.288550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.288550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.288550 (E_RNA) where: Base-Base interactions energy: -184.040 where: short stacking energy: -66.878 Base-Backbone interact. energy: 0.733 local terms energy: -72.981956 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -16.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -214.925719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.925719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.925719 (E_RNA) where: Base-Base interactions energy: -135.497 where: short stacking energy: -54.121 Base-Backbone interact. energy: -0.140 local terms energy: -79.288601 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -14.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -169.749313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.749313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.749313 (E_RNA) where: Base-Base interactions energy: -102.657 where: short stacking energy: -52.347 Base-Backbone interact. energy: 0.050 local terms energy: -67.142811 where: bonds (distance) C4'-P energy: -8.676 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -6.495 tors. eta vs tors. theta energy: -17.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -101.477217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.477217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.477217 (E_RNA) where: Base-Base interactions energy: -43.188 where: short stacking energy: -22.819 Base-Backbone interact. energy: -0.069 local terms energy: -58.220795 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: 1.575 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: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -102.101213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.101213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.101213 (E_RNA) where: Base-Base interactions energy: -43.454 where: short stacking energy: -32.030 Base-Backbone interact. energy: -0.372 local terms energy: -58.276018 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -9.870 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -4.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -85.759098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.759098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.759098 (E_RNA) where: Base-Base interactions energy: -42.443 where: short stacking energy: -27.098 Base-Backbone interact. energy: -0.896 local terms energy: -42.419794 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -12.029 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -6.010 tors. eta vs tors. theta energy: 3.719 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: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -84.963097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.963097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.963097 (E_RNA) where: Base-Base interactions energy: -23.727 where: short stacking energy: -23.727 Base-Backbone interact. energy: -0.144 local terms energy: -61.092732 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -9.344 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -4.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -277.052045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.052045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.052045 (E_RNA) where: Base-Base interactions energy: -197.691 where: short stacking energy: -79.192 Base-Backbone interact. energy: 1.628 local terms energy: -80.989336 where: bonds (distance) C4'-P energy: -13.504 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -19.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -274.388207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.388207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.388207 (E_RNA) where: Base-Base interactions energy: -196.331 where: short stacking energy: -76.255 Base-Backbone interact. energy: -0.088 local terms energy: -77.969685 where: bonds (distance) C4'-P energy: -12.448 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -20.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -261.638027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.638027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.638027 (E_RNA) where: Base-Base interactions energy: -187.070 where: short stacking energy: -66.011 Base-Backbone interact. energy: -0.251 local terms energy: -74.317115 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -4.593 tors. eta vs tors. theta energy: -14.489 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: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -258.393016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.393016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.393016 (E_RNA) where: Base-Base interactions energy: -183.709 where: short stacking energy: -67.059 Base-Backbone interact. energy: -0.993 local terms energy: -73.690997 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -14.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -220.287316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.287316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.287316 (E_RNA) where: Base-Base interactions energy: -141.303 where: short stacking energy: -60.703 Base-Backbone interact. energy: -0.121 local terms energy: -78.863273 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -17.753 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: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -186.704685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.704685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.704685 (E_RNA) where: Base-Base interactions energy: -123.224 where: short stacking energy: -52.576 Base-Backbone interact. energy: -0.193 local terms energy: -63.287444 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -3.786 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -9.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -86.738246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.738246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.738246 (E_RNA) where: Base-Base interactions energy: -33.551 where: short stacking energy: -20.625 Base-Backbone interact. energy: -0.424 local terms energy: -52.762857 where: bonds (distance) C4'-P energy: -8.859 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -7.077 tors. eta vs tors. theta energy: -4.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -96.502132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.502132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.502132 (E_RNA) where: Base-Base interactions energy: -33.525 where: short stacking energy: -19.248 Base-Backbone interact. energy: -0.119 local terms energy: -62.858746 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -2.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -114.122036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.122036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.122036 (E_RNA) where: Base-Base interactions energy: -57.646 where: short stacking energy: -28.088 Base-Backbone interact. energy: -0.159 local terms energy: -56.317963 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -0.688 tors. eta vs tors. theta energy: -6.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -78.351988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.351988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.351988 (E_RNA) where: Base-Base interactions energy: -29.905 where: short stacking energy: -27.097 Base-Backbone interact. energy: -0.049 local terms energy: -48.397926 where: bonds (distance) C4'-P energy: -11.978 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -5.404 tors. eta vs tors. theta energy: -0.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -284.205298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.205298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.205298 (E_RNA) where: Base-Base interactions energy: -198.641 where: short stacking energy: -60.679 Base-Backbone interact. energy: -1.536 local terms energy: -84.028239 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -18.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -277.068834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.068834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.068834 (E_RNA) where: Base-Base interactions energy: -198.227 where: short stacking energy: -73.730 Base-Backbone interact. energy: -1.081 local terms energy: -77.760972 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -16.315 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -15.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -269.689090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.689090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.689090 (E_RNA) where: Base-Base interactions energy: -181.477 where: short stacking energy: -70.173 Base-Backbone interact. energy: -0.364 local terms energy: -87.848044 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -18.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -265.230012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.230012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.230012 (E_RNA) where: Base-Base interactions energy: -190.381 where: short stacking energy: -76.283 Base-Backbone interact. energy: -0.024 local terms energy: -74.824750 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -14.083 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -16.919 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: 326 Temperature: 1.100000 Total energy: -235.333083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.333083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.333083 (E_RNA) where: Base-Base interactions energy: -147.723 where: short stacking energy: -62.670 Base-Backbone interact. energy: -0.159 local terms energy: -87.450964 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -13.621 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -24.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -167.243754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.243754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.243754 (E_RNA) where: Base-Base interactions energy: -94.868 where: short stacking energy: -48.866 Base-Backbone interact. energy: -1.036 local terms energy: -71.339826 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -7.964 tors. eta vs tors. theta energy: -16.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -110.537192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.537192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.537192 (E_RNA) where: Base-Base interactions energy: -52.107 where: short stacking energy: -30.517 Base-Backbone interact. energy: -0.053 local terms energy: -58.377059 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -6.239 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: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -119.455766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.455766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.455766 (E_RNA) where: Base-Base interactions energy: -61.041 where: short stacking energy: -44.045 Base-Backbone interact. energy: 1.074 local terms energy: -59.488486 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -4.085 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: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -89.913406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.913406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.913406 (E_RNA) where: Base-Base interactions energy: -33.164 where: short stacking energy: -22.402 Base-Backbone interact. energy: 0.446 local terms energy: -57.196116 where: bonds (distance) C4'-P energy: -13.033 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -13.136 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: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -86.292362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.292362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.292362 (E_RNA) where: Base-Base interactions energy: -25.533 where: short stacking energy: -25.117 Base-Backbone interact. energy: -0.098 local terms energy: -60.660884 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -12.318 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -6.963 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: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -286.993345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.993345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.993345 (E_RNA) where: Base-Base interactions energy: -196.872 where: short stacking energy: -72.038 Base-Backbone interact. energy: 1.016 local terms energy: -91.138140 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -18.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -273.634139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.634139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.634139 (E_RNA) where: Base-Base interactions energy: -187.275 where: short stacking energy: -74.052 Base-Backbone interact. energy: -0.124 local terms energy: -86.234770 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -15.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -268.082562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.082562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.082562 (E_RNA) where: Base-Base interactions energy: -187.581 where: short stacking energy: -73.211 Base-Backbone interact. energy: -0.029 local terms energy: -80.472207 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -18.574 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: 327 Temperature: 1.050000 Total energy: -263.683230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.683230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.683230 (E_RNA) where: Base-Base interactions energy: -183.031 where: short stacking energy: -53.590 Base-Backbone interact. energy: 1.294 local terms energy: -81.946347 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -15.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -240.355953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.355953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.355953 (E_RNA) where: Base-Base interactions energy: -154.199 where: short stacking energy: -65.307 Base-Backbone interact. energy: -0.562 local terms energy: -85.594754 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -22.117 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: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -114.591483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.591483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.591483 (E_RNA) where: Base-Base interactions energy: -60.171 where: short stacking energy: -32.811 Base-Backbone interact. energy: 0.197 local terms energy: -54.617164 where: bonds (distance) C4'-P energy: -10.244 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -0.663 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: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -140.106502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.106502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.106502 (E_RNA) where: Base-Base interactions energy: -74.576 where: short stacking energy: -37.763 Base-Backbone interact. energy: -0.137 local terms energy: -65.393244 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -4.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -103.793079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.793079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.793079 (E_RNA) where: Base-Base interactions energy: -47.717 where: short stacking energy: -23.299 Base-Backbone interact. energy: -0.432 local terms energy: -55.644545 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -12.822 flat angles P-C4'-P energy: -10.614 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: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -106.354472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.354472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.354472 (E_RNA) where: Base-Base interactions energy: -51.712 where: short stacking energy: -26.541 Base-Backbone interact. energy: -0.289 local terms energy: -54.353650 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -5.930 tors. eta vs tors. theta energy: -1.799 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: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -82.246774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.246774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.246774 (E_RNA) where: Base-Base interactions energy: -31.670 where: short stacking energy: -22.338 Base-Backbone interact. energy: -0.100 local terms energy: -50.477140 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -6.457 tors. eta vs tors. theta energy: 1.791 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: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -279.815091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.815091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.815091 (E_RNA) where: Base-Base interactions energy: -197.436 where: short stacking energy: -66.181 Base-Backbone interact. energy: -0.005 local terms energy: -82.374128 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -17.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -273.539074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.539074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.539074 (E_RNA) where: Base-Base interactions energy: -191.841 where: short stacking energy: -70.157 Base-Backbone interact. energy: -0.023 local terms energy: -81.675052 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -18.647 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: 328 Temperature: 1.000000 Total energy: -268.804339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.804339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.804339 (E_RNA) where: Base-Base interactions energy: -192.358 where: short stacking energy: -73.983 Base-Backbone interact. energy: -0.500 local terms energy: -75.946326 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -11.116 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -21.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -257.388487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.388487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.388487 (E_RNA) where: Base-Base interactions energy: -183.319 where: short stacking energy: -66.704 Base-Backbone interact. energy: 0.033 local terms energy: -74.101885 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -15.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -214.408351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.408351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.408351 (E_RNA) where: Base-Base interactions energy: -143.334 where: short stacking energy: -61.678 Base-Backbone interact. energy: -0.292 local terms energy: -70.782941 where: bonds (distance) C4'-P energy: -10.643 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -15.312 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: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -114.503725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.503725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.503725 (E_RNA) where: Base-Base interactions energy: -50.434 where: short stacking energy: -26.056 Base-Backbone interact. energy: -0.425 local terms energy: -63.643965 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: 0.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -155.561733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.561733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.561733 (E_RNA) where: Base-Base interactions energy: -103.343 where: short stacking energy: -47.740 Base-Backbone interact. energy: -1.085 local terms energy: -51.133509 where: bonds (distance) C4'-P energy: -12.508 bonds (distance) P-C4' energy: -15.034 flat angles C4'-P-C4' energy: -8.774 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -2.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -89.233551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.233551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.233551 (E_RNA) where: Base-Base interactions energy: -29.169 where: short stacking energy: -21.375 Base-Backbone interact. energy: 0.011 local terms energy: -60.075511 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -0.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -83.302882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.302882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.302882 (E_RNA) where: Base-Base interactions energy: -30.735 where: short stacking energy: -23.626 Base-Backbone interact. energy: 0.445 local terms energy: -53.012810 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -3.369 tors. eta vs tors. theta energy: -1.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -88.138096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.138096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.138096 (E_RNA) where: Base-Base interactions energy: -31.182 where: short stacking energy: -31.182 Base-Backbone interact. energy: -0.236 local terms energy: -56.720167 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -12.836 flat angles C4'-P-C4' energy: -15.061 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -3.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -285.742523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.742523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.742523 (E_RNA) where: Base-Base interactions energy: -203.035 where: short stacking energy: -77.041 Base-Backbone interact. energy: -0.053 local terms energy: -82.654277 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -18.563 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: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -268.964389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.964389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.964389 (E_RNA) where: Base-Base interactions energy: -186.635 where: short stacking energy: -71.289 Base-Backbone interact. energy: -0.109 local terms energy: -82.220711 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -17.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -267.436166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.436166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.436166 (E_RNA) where: Base-Base interactions energy: -179.805 where: short stacking energy: -72.447 Base-Backbone interact. energy: -0.046 local terms energy: -87.585531 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -18.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -265.131067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.131067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.131067 (E_RNA) where: Base-Base interactions energy: -185.754 where: short stacking energy: -66.295 Base-Backbone interact. energy: 0.616 local terms energy: -79.993011 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -15.045 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: 329 Temperature: 1.100000 Total energy: -233.165337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.165337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.165337 (E_RNA) where: Base-Base interactions energy: -157.085 where: short stacking energy: -57.467 Base-Backbone interact. energy: -0.106 local terms energy: -75.974727 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: -14.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -188.913101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.913101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.913101 (E_RNA) where: Base-Base interactions energy: -118.400 where: short stacking energy: -47.867 Base-Backbone interact. energy: 0.037 local terms energy: -70.550273 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -9.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -99.574223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.574223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.574223 (E_RNA) where: Base-Base interactions energy: -41.501 where: short stacking energy: -27.167 Base-Backbone interact. energy: -0.196 local terms energy: -57.876930 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -13.530 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -4.841 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: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -113.793604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.793604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.793604 (E_RNA) where: Base-Base interactions energy: -54.851 where: short stacking energy: -20.532 Base-Backbone interact. energy: -0.355 local terms energy: -58.587840 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -13.347 flat angles C4'-P-C4' energy: -13.096 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -7.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -86.248650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.248650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.248650 (E_RNA) where: Base-Base interactions energy: -24.753 where: short stacking energy: -18.716 Base-Backbone interact. energy: -0.396 local terms energy: -61.099111 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -7.352 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -3.586 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: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -90.602811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.602811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.602811 (E_RNA) where: Base-Base interactions energy: -41.878 where: short stacking energy: -24.476 Base-Backbone interact. energy: -0.403 local terms energy: -48.322064 where: bonds (distance) C4'-P energy: -10.901 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: 5.572 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: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -281.007534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.007534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.007534 (E_RNA) where: Base-Base interactions energy: -201.449 where: short stacking energy: -66.466 Base-Backbone interact. energy: 0.003 local terms energy: -79.561510 where: bonds (distance) C4'-P energy: -7.695 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -18.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -268.573567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.573567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.573567 (E_RNA) where: Base-Base interactions energy: -196.428 where: short stacking energy: -71.162 Base-Backbone interact. energy: -0.033 local terms energy: -72.112622 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -13.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -270.457684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.457684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.457684 (E_RNA) where: Base-Base interactions energy: -196.399 where: short stacking energy: -75.866 Base-Backbone interact. energy: 1.012 local terms energy: -75.070944 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -14.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -261.101997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.101997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.101997 (E_RNA) where: Base-Base interactions energy: -185.943 where: short stacking energy: -74.189 Base-Backbone interact. energy: -0.754 local terms energy: -74.405053 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -12.645 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -18.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -222.349441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.349441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.349441 (E_RNA) where: Base-Base interactions energy: -151.067 where: short stacking energy: -56.031 Base-Backbone interact. energy: 1.998 local terms energy: -73.280789 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -15.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -196.159564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.159564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.159564 (E_RNA) where: Base-Base interactions energy: -120.271 where: short stacking energy: -59.310 Base-Backbone interact. energy: 1.316 local terms energy: -77.204469 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -11.291 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: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -92.742856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.742856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.742856 (E_RNA) where: Base-Base interactions energy: -34.004 where: short stacking energy: -24.516 Base-Backbone interact. energy: -0.336 local terms energy: -58.403579 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: 2.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -96.142268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.142268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.142268 (E_RNA) where: Base-Base interactions energy: -29.938 where: short stacking energy: -26.630 Base-Backbone interact. energy: -0.220 local terms energy: -65.984600 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -3.184 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: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -83.565808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.565808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.565808 (E_RNA) where: Base-Base interactions energy: -27.845 where: short stacking energy: -27.845 Base-Backbone interact. energy: -0.176 local terms energy: -55.544914 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -13.648 flat angles P-C4'-P energy: -6.492 tors. eta vs tors. theta energy: -4.583 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: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -81.679210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.679210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.679210 (E_RNA) where: Base-Base interactions energy: -35.103 where: short stacking energy: -21.006 Base-Backbone interact. energy: 0.185 local terms energy: -46.761436 where: bonds (distance) C4'-P energy: -9.510 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -9.733 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -2.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -272.556012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.556012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.556012 (E_RNA) where: Base-Base interactions energy: -189.341 where: short stacking energy: -66.457 Base-Backbone interact. energy: -0.124 local terms energy: -83.091245 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -16.766 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: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -273.045122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.045122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.045122 (E_RNA) where: Base-Base interactions energy: -191.405 where: short stacking energy: -66.580 Base-Backbone interact. energy: -0.012 local terms energy: -81.628462 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -8.548 tors. eta vs tors. theta energy: -16.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -269.286692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.286692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.286692 (E_RNA) where: Base-Base interactions energy: -192.930 where: short stacking energy: -64.697 Base-Backbone interact. energy: -0.058 local terms energy: -76.299109 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -11.903 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -15.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -272.539210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.539210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.539210 (E_RNA) where: Base-Base interactions energy: -187.826 where: short stacking energy: -74.564 Base-Backbone interact. energy: 1.044 local terms energy: -85.757111 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -21.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -192.800318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.800318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.800318 (E_RNA) where: Base-Base interactions energy: -118.433 where: short stacking energy: -55.333 Base-Backbone interact. energy: -0.043 local terms energy: -74.324432 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -15.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -170.135377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.135377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.135377 (E_RNA) where: Base-Base interactions energy: -112.064 where: short stacking energy: -37.763 Base-Backbone interact. energy: 0.084 local terms energy: -58.154705 where: bonds (distance) C4'-P energy: -11.006 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -7.467 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: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -128.247323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.247323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.247323 (E_RNA) where: Base-Base interactions energy: -65.758 where: short stacking energy: -42.119 Base-Backbone interact. energy: -0.675 local terms energy: -61.814154 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -12.340 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -3.790 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: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -101.814150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.814150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.814150 (E_RNA) where: Base-Base interactions energy: -51.252 where: short stacking energy: -26.860 Base-Backbone interact. energy: -0.258 local terms energy: -50.304477 where: bonds (distance) C4'-P energy: -9.125 bonds (distance) P-C4' energy: -12.794 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -2.571 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: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -98.512818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.512818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.512818 (E_RNA) where: Base-Base interactions energy: -39.238 where: short stacking energy: -13.232 Base-Backbone interact. energy: -0.474 local terms energy: -58.800972 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -11.132 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: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -80.637189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.637189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.637189 (E_RNA) where: Base-Base interactions energy: -32.951 where: short stacking energy: -20.450 Base-Backbone interact. energy: -0.818 local terms energy: -46.867562 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -10.668 flat angles P-C4'-P energy: -6.765 tors. eta vs tors. theta energy: 2.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -279.073008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.073008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.073008 (E_RNA) where: Base-Base interactions energy: -195.624 where: short stacking energy: -78.696 Base-Backbone interact. energy: 0.279 local terms energy: -83.727925 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -17.201 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: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -276.221088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.221088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.221088 (E_RNA) where: Base-Base interactions energy: -198.929 where: short stacking energy: -73.304 Base-Backbone interact. energy: 0.208 local terms energy: -77.500224 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -14.100 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -18.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -265.083941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.083941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.083941 (E_RNA) where: Base-Base interactions energy: -182.835 where: short stacking energy: -65.798 Base-Backbone interact. energy: 1.072 local terms energy: -83.320487 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -16.930 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: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -267.066844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.066844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.066844 (E_RNA) where: Base-Base interactions energy: -192.844 where: short stacking energy: -72.373 Base-Backbone interact. energy: -0.013 local terms energy: -74.210388 where: bonds (distance) C4'-P energy: -9.129 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -18.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -194.429993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.429993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.429993 (E_RNA) where: Base-Base interactions energy: -118.233 where: short stacking energy: -48.410 Base-Backbone interact. energy: -0.020 local terms energy: -76.176576 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -12.577 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: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -207.737945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.737945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.737945 (E_RNA) where: Base-Base interactions energy: -122.677 where: short stacking energy: -61.433 Base-Backbone interact. energy: -0.002 local terms energy: -85.058849 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -22.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -101.702688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.702688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.702688 (E_RNA) where: Base-Base interactions energy: -43.936 where: short stacking energy: -28.583 Base-Backbone interact. energy: 1.937 local terms energy: -59.703996 where: bonds (distance) C4'-P energy: -12.135 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -8.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -114.035834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.035834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.035834 (E_RNA) where: Base-Base interactions energy: -54.963 where: short stacking energy: -31.894 Base-Backbone interact. energy: 1.252 local terms energy: -60.324527 where: bonds (distance) C4'-P energy: -12.229 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -12.617 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -5.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -87.060170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.060170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.060170 (E_RNA) where: Base-Base interactions energy: -33.104 where: short stacking energy: -26.158 Base-Backbone interact. energy: -0.467 local terms energy: -53.489251 where: bonds (distance) C4'-P energy: -13.182 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -2.396 tors. eta vs tors. theta energy: -5.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -94.373669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.373669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.373669 (E_RNA) where: Base-Base interactions energy: -39.905 where: short stacking energy: -18.919 Base-Backbone interact. energy: -0.069 local terms energy: -54.399886 where: bonds (distance) C4'-P energy: -14.457 bonds (distance) P-C4' energy: -12.825 flat angles C4'-P-C4' energy: -10.621 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -3.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -275.685743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.685743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.685743 (E_RNA) where: Base-Base interactions energy: -196.505 where: short stacking energy: -71.496 Base-Backbone interact. energy: -0.063 local terms energy: -79.118486 where: bonds (distance) C4'-P energy: -12.275 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -19.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -273.731104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.731104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.731104 (E_RNA) where: Base-Base interactions energy: -193.442 where: short stacking energy: -69.992 Base-Backbone interact. energy: 0.102 local terms energy: -80.391485 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -18.601 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: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -268.368329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.368329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.368329 (E_RNA) where: Base-Base interactions energy: -189.329 where: short stacking energy: -71.167 Base-Backbone interact. energy: -0.230 local terms energy: -78.808927 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -13.384 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -16.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -263.703816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.703816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.703816 (E_RNA) where: Base-Base interactions energy: -184.383 where: short stacking energy: -69.381 Base-Backbone interact. energy: -0.995 local terms energy: -78.325981 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -18.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -193.422669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.422669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.422669 (E_RNA) where: Base-Base interactions energy: -119.597 where: short stacking energy: -49.057 Base-Backbone interact. energy: 0.297 local terms energy: -74.122685 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -12.498 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: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -217.976025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.976025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.976025 (E_RNA) where: Base-Base interactions energy: -134.663 where: short stacking energy: -66.246 Base-Backbone interact. energy: 0.903 local terms energy: -84.216387 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -21.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -106.959551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.959551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.959551 (E_RNA) where: Base-Base interactions energy: -29.769 where: short stacking energy: -29.769 Base-Backbone interact. energy: -0.214 local terms energy: -76.976134 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -9.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -86.228942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.228942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.228942 (E_RNA) where: Base-Base interactions energy: -32.288 where: short stacking energy: -18.679 Base-Backbone interact. energy: -0.320 local terms energy: -53.620738 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -13.053 flat angles P-C4'-P energy: -7.514 tors. eta vs tors. theta energy: 0.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -94.092951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.092951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.092951 (E_RNA) where: Base-Base interactions energy: -49.928 where: short stacking energy: -22.674 Base-Backbone interact. energy: -1.411 local terms energy: -42.753874 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -8.881 flat angles P-C4'-P energy: -1.100 tors. eta vs tors. theta energy: -2.183 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: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -83.483825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.483825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.483825 (E_RNA) where: Base-Base interactions energy: -26.827 where: short stacking energy: -21.747 Base-Backbone interact. energy: -0.203 local terms energy: -56.454609 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -11.394 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -1.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -284.181521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.181521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.181521 (E_RNA) where: Base-Base interactions energy: -197.075 where: short stacking energy: -75.913 Base-Backbone interact. energy: -0.898 local terms energy: -86.208367 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -21.060 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: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -280.754366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.754366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.754366 (E_RNA) where: Base-Base interactions energy: -197.473 where: short stacking energy: -72.812 Base-Backbone interact. energy: -0.005 local terms energy: -83.276634 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -19.876 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: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -267.042673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.042673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.042673 (E_RNA) where: Base-Base interactions energy: -186.117 where: short stacking energy: -68.864 Base-Backbone interact. energy: 0.015 local terms energy: -80.940477 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -15.071 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -13.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -256.044002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.044002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.044002 (E_RNA) where: Base-Base interactions energy: -180.362 where: short stacking energy: -68.956 Base-Backbone interact. energy: -0.007 local terms energy: -75.674957 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -13.301 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -16.162 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: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -190.580596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.580596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.580596 (E_RNA) where: Base-Base interactions energy: -124.014 where: short stacking energy: -40.872 Base-Backbone interact. energy: 1.016 local terms energy: -67.582736 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -10.443 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -14.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -212.776065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.776065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.776065 (E_RNA) where: Base-Base interactions energy: -138.601 where: short stacking energy: -52.800 Base-Backbone interact. energy: -0.520 local terms energy: -73.655697 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -14.245 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -15.339 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: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -101.123387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.123387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.123387 (E_RNA) where: Base-Base interactions energy: -33.661 where: short stacking energy: -28.533 Base-Backbone interact. energy: -0.011 local terms energy: -67.451986 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -2.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -100.933250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.933250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.933250 (E_RNA) where: Base-Base interactions energy: -41.997 where: short stacking energy: -25.866 Base-Backbone interact. energy: -0.581 local terms energy: -58.354867 where: bonds (distance) C4'-P energy: -12.802 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -5.957 tors. eta vs tors. theta energy: -7.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -90.327370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.327370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.327370 (E_RNA) where: Base-Base interactions energy: -49.483 where: short stacking energy: -25.334 Base-Backbone interact. energy: -1.063 local terms energy: -39.781410 where: bonds (distance) C4'-P energy: -10.503 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -8.378 flat angles P-C4'-P energy: -7.967 tors. eta vs tors. theta energy: 3.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -90.423355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.423355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.423355 (E_RNA) where: Base-Base interactions energy: -37.011 where: short stacking energy: -22.928 Base-Backbone interact. energy: -0.487 local terms energy: -52.925558 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -4.253 tors. eta vs tors. theta energy: 2.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -283.451545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.451545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.451545 (E_RNA) where: Base-Base interactions energy: -197.426 where: short stacking energy: -75.300 Base-Backbone interact. energy: -0.881 local terms energy: -85.144512 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -19.497 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: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -274.515947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.515947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.515947 (E_RNA) where: Base-Base interactions energy: -191.904 where: short stacking energy: -67.368 Base-Backbone interact. energy: 0.387 local terms energy: -82.999839 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -14.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -273.436664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.436664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.436664 (E_RNA) where: Base-Base interactions energy: -194.406 where: short stacking energy: -73.855 Base-Backbone interact. energy: -0.021 local terms energy: -79.009343 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -10.947 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -18.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -243.043455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.043455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.043455 (E_RNA) where: Base-Base interactions energy: -176.049 where: short stacking energy: -66.616 Base-Backbone interact. energy: -0.106 local terms energy: -66.887787 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -8.812 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -7.249 tors. eta vs tors. theta energy: -17.987 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: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -206.284197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.284197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.284197 (E_RNA) where: Base-Base interactions energy: -133.174 where: short stacking energy: -61.992 Base-Backbone interact. energy: -1.830 local terms energy: -71.280208 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -13.839 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -16.866 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: 6, replica: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -197.333167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.333167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.333167 (E_RNA) where: Base-Base interactions energy: -126.541 where: short stacking energy: -44.045 Base-Backbone interact. energy: -0.611 local terms energy: -70.180766 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -14.680 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: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -91.868407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.868407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.868407 (E_RNA) where: Base-Base interactions energy: -39.794 where: short stacking energy: -31.837 Base-Backbone interact. energy: -0.404 local terms energy: -51.670227 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -14.936 flat angles C4'-P-C4' energy: -13.411 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: 0.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -89.687468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.687468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.687468 (E_RNA) where: Base-Base interactions energy: -29.119 where: short stacking energy: -24.456 Base-Backbone interact. energy: 0.345 local terms energy: -60.913280 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -13.181 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -1.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -97.853211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.853211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.853211 (E_RNA) where: Base-Base interactions energy: -53.602 where: short stacking energy: -24.330 Base-Backbone interact. energy: 0.225 local terms energy: -44.476423 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -12.953 flat angles C4'-P-C4' energy: -13.998 flat angles P-C4'-P energy: -6.930 tors. eta vs tors. theta energy: 2.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -93.254507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.254507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.254507 (E_RNA) where: Base-Base interactions energy: -52.636 where: short stacking energy: -19.908 Base-Backbone interact. energy: -0.463 local terms energy: -40.155404 where: bonds (distance) C4'-P energy: -9.941 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -8.059 flat angles P-C4'-P energy: -6.393 tors. eta vs tors. theta energy: -2.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -274.625909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.625909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.625909 (E_RNA) where: Base-Base interactions energy: -189.134 where: short stacking energy: -67.442 Base-Backbone interact. energy: 0.087 local terms energy: -85.578021 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -12.492 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -17.852 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: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -276.635223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.635223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.635223 (E_RNA) where: Base-Base interactions energy: -194.241 where: short stacking energy: -71.433 Base-Backbone interact. energy: -0.022 local terms energy: -82.372857 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -15.953 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: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -262.659603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.659603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.659603 (E_RNA) where: Base-Base interactions energy: -185.237 where: short stacking energy: -70.892 Base-Backbone interact. energy: -0.251 local terms energy: -77.172509 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -17.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -246.756013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.756013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.756013 (E_RNA) where: Base-Base interactions energy: -166.882 where: short stacking energy: -63.298 Base-Backbone interact. energy: -0.230 local terms energy: -79.643719 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -18.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -201.126009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.126009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.126009 (E_RNA) where: Base-Base interactions energy: -133.545 where: short stacking energy: -37.649 Base-Backbone interact. energy: -0.608 local terms energy: -66.972988 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -7.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -205.783108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.783108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.783108 (E_RNA) where: Base-Base interactions energy: -137.287 where: short stacking energy: -53.131 Base-Backbone interact. energy: -0.096 local terms energy: -68.399751 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -13.466 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -5.949 tors. eta vs tors. theta energy: -13.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -106.929610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.929610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.929610 (E_RNA) where: Base-Base interactions energy: -45.717 where: short stacking energy: -33.352 Base-Backbone interact. energy: -0.037 local terms energy: -61.175881 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -13.402 flat angles P-C4'-P energy: -4.117 tors. eta vs tors. theta energy: -10.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -94.729744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.729744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.729744 (E_RNA) where: Base-Base interactions energy: -36.941 where: short stacking energy: -24.497 Base-Backbone interact. energy: -0.554 local terms energy: -57.233888 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: 0.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -100.245270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.245270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.245270 (E_RNA) where: Base-Base interactions energy: -34.315 where: short stacking energy: -33.865 Base-Backbone interact. energy: -0.051 local terms energy: -65.879113 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -7.659 tors. eta vs tors. theta energy: -5.680 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: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -84.345803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.345803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.345803 (E_RNA) where: Base-Base interactions energy: -27.653 where: short stacking energy: -22.863 Base-Backbone interact. energy: -1.468 local terms energy: -55.224681 where: bonds (distance) C4'-P energy: -11.671 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -0.201 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: 1, replica: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -278.399171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.399171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.399171 (E_RNA) where: Base-Base interactions energy: -196.174 where: short stacking energy: -71.409 Base-Backbone interact. energy: -0.009 local terms energy: -82.215800 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -17.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -273.532288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.532288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.532288 (E_RNA) where: Base-Base interactions energy: -188.647 where: short stacking energy: -72.311 Base-Backbone interact. energy: -1.082 local terms energy: -83.802870 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -20.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -262.174586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.174586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.174586 (E_RNA) where: Base-Base interactions energy: -183.870 where: short stacking energy: -72.502 Base-Backbone interact. energy: -0.029 local terms energy: -78.275142 where: bonds (distance) C4'-P energy: -12.084 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -16.756 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: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -248.306624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.306624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.306624 (E_RNA) where: Base-Base interactions energy: -168.652 where: short stacking energy: -65.411 Base-Backbone interact. energy: -0.273 local terms energy: -79.381934 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -20.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -205.908086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.908086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.908086 (E_RNA) where: Base-Base interactions energy: -133.531 where: short stacking energy: -53.603 Base-Backbone interact. energy: -1.117 local terms energy: -71.260167 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -12.906 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -13.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -212.669230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.669230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.669230 (E_RNA) where: Base-Base interactions energy: -141.603 where: short stacking energy: -52.362 Base-Backbone interact. energy: -0.438 local terms energy: -70.628541 where: bonds (distance) C4'-P energy: -9.577 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -12.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -84.740601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.740601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.740601 (E_RNA) where: Base-Base interactions energy: -33.690 where: short stacking energy: -21.124 Base-Backbone interact. energy: -0.621 local terms energy: -50.429851 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -13.208 flat angles C4'-P-C4' energy: -13.223 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: 1.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -88.264431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.264431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.264431 (E_RNA) where: Base-Base interactions energy: -28.732 where: short stacking energy: -25.733 Base-Backbone interact. energy: -0.252 local terms energy: -59.280989 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -12.615 flat angles C4'-P-C4' energy: -12.892 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -1.815 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: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -122.474631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.474631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.474631 (E_RNA) where: Base-Base interactions energy: -65.380 where: short stacking energy: -30.793 Base-Backbone interact. energy: -0.181 local terms energy: -56.913850 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -9.939 flat angles C4'-P-C4' energy: -13.711 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -1.886 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: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -86.946893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.946893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.946893 (E_RNA) where: Base-Base interactions energy: -30.749 where: short stacking energy: -28.340 Base-Backbone interact. energy: -1.003 local terms energy: -55.195484 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -13.469 flat angles P-C4'-P energy: -7.942 tors. eta vs tors. theta energy: -0.873 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: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -277.799776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.799776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.799776 (E_RNA) where: Base-Base interactions energy: -194.596 where: short stacking energy: -70.758 Base-Backbone interact. energy: -0.020 local terms energy: -83.183912 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -20.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -276.604122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.604122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.604122 (E_RNA) where: Base-Base interactions energy: -198.744 where: short stacking energy: -78.541 Base-Backbone interact. energy: -0.388 local terms energy: -77.472481 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -18.122 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: 338 Temperature: 1.000000 Total energy: -254.458843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.458843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.458843 (E_RNA) where: Base-Base interactions energy: -173.485 where: short stacking energy: -59.469 Base-Backbone interact. energy: -0.477 local terms energy: -80.496190 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -13.493 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -18.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -248.037959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.037959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.037959 (E_RNA) where: Base-Base interactions energy: -173.720 where: short stacking energy: -64.952 Base-Backbone interact. energy: -0.922 local terms energy: -73.395364 where: bonds (distance) C4'-P energy: -12.685 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -14.502 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -17.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -212.405676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.405676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.405676 (E_RNA) where: Base-Base interactions energy: -138.474 where: short stacking energy: -47.754 Base-Backbone interact. energy: -0.154 local terms energy: -73.778310 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -10.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -204.399211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.399211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.399211 (E_RNA) where: Base-Base interactions energy: -133.813 where: short stacking energy: -63.749 Base-Backbone interact. energy: -0.017 local terms energy: -70.569296 where: bonds (distance) C4'-P energy: -10.921 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -5.938 tors. eta vs tors. theta energy: -18.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -94.293164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.293164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.293164 (E_RNA) where: Base-Base interactions energy: -36.816 where: short stacking energy: -19.417 Base-Backbone interact. energy: 0.002 local terms energy: -57.479464 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -13.836 flat angles P-C4'-P energy: -9.037 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: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -99.859684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.859684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.859684 (E_RNA) where: Base-Base interactions energy: -38.158 where: short stacking energy: -30.092 Base-Backbone interact. energy: 0.243 local terms energy: -61.944155 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -4.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -97.655776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.655776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.655776 (E_RNA) where: Base-Base interactions energy: -36.877 where: short stacking energy: -27.852 Base-Backbone interact. energy: 2.885 local terms energy: -63.664037 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -11.928 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -8.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -111.146437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.146437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.146437 (E_RNA) where: Base-Base interactions energy: -59.867 where: short stacking energy: -25.214 Base-Backbone interact. energy: 0.589 local terms energy: -51.868638 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -9.240 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: 4.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -275.813174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.813174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.813174 (E_RNA) where: Base-Base interactions energy: -191.220 where: short stacking energy: -79.961 Base-Backbone interact. energy: -0.017 local terms energy: -84.575595 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -20.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -266.468597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.468597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.468597 (E_RNA) where: Base-Base interactions energy: -185.746 where: short stacking energy: -67.331 Base-Backbone interact. energy: -0.162 local terms energy: -80.560545 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -13.110 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -20.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -258.151087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.151087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.151087 (E_RNA) where: Base-Base interactions energy: -181.238 where: short stacking energy: -59.695 Base-Backbone interact. energy: -0.494 local terms energy: -76.418726 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -15.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -236.664005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.664005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.664005 (E_RNA) where: Base-Base interactions energy: -156.330 where: short stacking energy: -59.156 Base-Backbone interact. energy: -0.187 local terms energy: -80.147404 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -19.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -239.510841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.510841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.510841 (E_RNA) where: Base-Base interactions energy: -165.687 where: short stacking energy: -64.521 Base-Backbone interact. energy: 0.458 local terms energy: -74.281510 where: bonds (distance) C4'-P energy: -10.886 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -19.215 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: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -213.599067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.599067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.599067 (E_RNA) where: Base-Base interactions energy: -135.935 where: short stacking energy: -49.842 Base-Backbone interact. energy: 0.448 local terms energy: -78.111985 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -15.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -88.987134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.987134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.987134 (E_RNA) where: Base-Base interactions energy: -40.329 where: short stacking energy: -29.088 Base-Backbone interact. energy: -0.140 local terms energy: -48.517570 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -10.537 flat angles C4'-P-C4' energy: -12.890 flat angles P-C4'-P energy: -5.475 tors. eta vs tors. theta energy: -1.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -105.314519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.314519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.314519 (E_RNA) where: Base-Base interactions energy: -42.511 where: short stacking energy: -19.225 Base-Backbone interact. energy: -1.111 local terms energy: -61.691962 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -0.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -87.777863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.777863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.777863 (E_RNA) where: Base-Base interactions energy: -23.096 where: short stacking energy: -17.787 Base-Backbone interact. energy: 0.897 local terms energy: -65.578446 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -12.506 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: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -80.242217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.242217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.242217 (E_RNA) where: Base-Base interactions energy: -33.541 where: short stacking energy: -29.531 Base-Backbone interact. energy: -0.198 local terms energy: -46.504048 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -7.950 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: 1.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -274.905092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.905092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.905092 (E_RNA) where: Base-Base interactions energy: -191.197 where: short stacking energy: -77.996 Base-Backbone interact. energy: -0.043 local terms energy: -83.664892 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -19.178 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: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -260.343486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.343486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.343486 (E_RNA) where: Base-Base interactions energy: -170.291 where: short stacking energy: -69.863 Base-Backbone interact. energy: -0.195 local terms energy: -89.856979 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -21.560 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: 340 Temperature: 1.000000 Total energy: -237.768296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.768296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.768296 (E_RNA) where: Base-Base interactions energy: -147.352 where: short stacking energy: -68.397 Base-Backbone interact. energy: 0.204 local terms energy: -90.621184 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -27.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -250.096698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.096698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.096698 (E_RNA) where: Base-Base interactions energy: -181.818 where: short stacking energy: -60.675 Base-Backbone interact. energy: -0.660 local terms energy: -67.617903 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -8.486 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -15.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -215.109857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.109857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.109857 (E_RNA) where: Base-Base interactions energy: -135.494 where: short stacking energy: -59.625 Base-Backbone interact. energy: -0.075 local terms energy: -79.541750 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -15.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -231.660252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.660252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.660252 (E_RNA) where: Base-Base interactions energy: -163.209 where: short stacking energy: -56.030 Base-Backbone interact. energy: -0.334 local terms energy: -68.117576 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -13.168 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -12.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -94.259659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.259659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.259659 (E_RNA) where: Base-Base interactions energy: -30.459 where: short stacking energy: -30.459 Base-Backbone interact. energy: -0.032 local terms energy: -63.768998 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -5.440 tors. eta vs tors. theta energy: -4.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -98.778103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.778103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.778103 (E_RNA) where: Base-Base interactions energy: -42.987 where: short stacking energy: -23.966 Base-Backbone interact. energy: 0.714 local terms energy: -56.504822 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -13.341 flat angles P-C4'-P energy: -4.653 tors. eta vs tors. theta energy: -4.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -98.735417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.735417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.735417 (E_RNA) where: Base-Base interactions energy: -35.712 where: short stacking energy: -18.409 Base-Backbone interact. energy: 0.041 local terms energy: -63.065080 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -0.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -77.518613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.518613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.518613 (E_RNA) where: Base-Base interactions energy: -28.544 where: short stacking energy: -28.544 Base-Backbone interact. energy: -0.175 local terms energy: -48.800294 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -9.419 flat angles P-C4'-P energy: -5.836 tors. eta vs tors. theta energy: -0.621 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: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -275.167915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.167915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.167915 (E_RNA) where: Base-Base interactions energy: -191.387 where: short stacking energy: -76.489 Base-Backbone interact. energy: 0.716 local terms energy: -84.497303 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -18.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -246.344486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.344486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.344486 (E_RNA) where: Base-Base interactions energy: -158.706 where: short stacking energy: -63.518 Base-Backbone interact. energy: -0.241 local terms energy: -87.397159 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -23.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -272.250288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.250288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.250288 (E_RNA) where: Base-Base interactions energy: -192.243 where: short stacking energy: -65.199 Base-Backbone interact. energy: 0.205 local terms energy: -80.212384 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -12.840 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -20.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -260.200334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.200334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.200334 (E_RNA) where: Base-Base interactions energy: -176.510 where: short stacking energy: -65.719 Base-Backbone interact. energy: 1.643 local terms energy: -85.332697 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -18.716 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: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -220.331003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.331003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.331003 (E_RNA) where: Base-Base interactions energy: -146.372 where: short stacking energy: -67.693 Base-Backbone interact. energy: 0.235 local terms energy: -74.193962 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -8.036 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -23.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -216.651099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.651099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.651099 (E_RNA) where: Base-Base interactions energy: -142.255 where: short stacking energy: -50.801 Base-Backbone interact. energy: 0.875 local terms energy: -75.271000 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -10.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -96.108441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.108441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.108441 (E_RNA) where: Base-Base interactions energy: -51.112 where: short stacking energy: -21.842 Base-Backbone interact. energy: -0.812 local terms energy: -44.184229 where: bonds (distance) C4'-P energy: -11.795 bonds (distance) P-C4' energy: -14.090 flat angles C4'-P-C4' energy: -14.146 flat angles P-C4'-P energy: -5.512 tors. eta vs tors. theta energy: 1.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -91.837853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.837853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.837853 (E_RNA) where: Base-Base interactions energy: -35.938 where: short stacking energy: -25.910 Base-Backbone interact. energy: -0.192 local terms energy: -55.708257 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -11.189 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -4.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -96.887549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.887549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.887549 (E_RNA) where: Base-Base interactions energy: -45.726 where: short stacking energy: -23.804 Base-Backbone interact. energy: -0.190 local terms energy: -50.971042 where: bonds (distance) C4'-P energy: -9.709 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -6.922 tors. eta vs tors. theta energy: 2.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -80.418966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.418966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.418966 (E_RNA) where: Base-Base interactions energy: -30.890 where: short stacking energy: -15.991 Base-Backbone interact. energy: 0.294 local terms energy: -49.823306 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -7.853 flat angles P-C4'-P energy: -6.632 tors. eta vs tors. theta energy: -2.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -272.985094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.985094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.985094 (E_RNA) where: Base-Base interactions energy: -189.749 where: short stacking energy: -71.282 Base-Backbone interact. energy: -0.526 local terms energy: -82.709941 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -18.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -246.343073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.343073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.343073 (E_RNA) where: Base-Base interactions energy: -159.166 where: short stacking energy: -67.731 Base-Backbone interact. energy: -0.014 local terms energy: -87.163096 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -23.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -268.296629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.296629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.296629 (E_RNA) where: Base-Base interactions energy: -187.114 where: short stacking energy: -70.486 Base-Backbone interact. energy: 0.243 local terms energy: -81.425655 where: bonds (distance) C4'-P energy: -12.189 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -18.749 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: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -248.556485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.556485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.556485 (E_RNA) where: Base-Base interactions energy: -174.469 where: short stacking energy: -67.505 Base-Backbone interact. energy: -0.154 local terms energy: -73.933438 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -12.941 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -13.428 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: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -239.370355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.370355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.370355 (E_RNA) where: Base-Base interactions energy: -166.836 where: short stacking energy: -57.513 Base-Backbone interact. energy: -1.629 local terms energy: -70.905087 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -11.897 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -15.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -217.661706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.661706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.661706 (E_RNA) where: Base-Base interactions energy: -154.298 where: short stacking energy: -58.350 Base-Backbone interact. energy: -0.606 local terms energy: -62.757308 where: bonds (distance) C4'-P energy: -5.946 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -14.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -144.028781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.028781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.028781 (E_RNA) where: Base-Base interactions energy: -74.389 where: short stacking energy: -43.258 Base-Backbone interact. energy: -0.358 local terms energy: -69.282235 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -11.596 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -12.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -92.498495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.498495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.498495 (E_RNA) where: Base-Base interactions energy: -35.616 where: short stacking energy: -26.516 Base-Backbone interact. energy: -0.341 local terms energy: -56.541140 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -13.552 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -0.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -86.637664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.637664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.637664 (E_RNA) where: Base-Base interactions energy: -36.201 where: short stacking energy: -23.998 Base-Backbone interact. energy: -0.194 local terms energy: -50.242897 where: bonds (distance) C4'-P energy: -9.845 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -8.095 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -2.915 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: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -87.756841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.756841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.756841 (E_RNA) where: Base-Base interactions energy: -30.997 where: short stacking energy: -19.240 Base-Backbone interact. energy: -0.069 local terms energy: -56.690338 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: -7.534 tors. eta vs tors. theta energy: -0.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -279.281900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.281900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.281900 (E_RNA) where: Base-Base interactions energy: -197.166 where: short stacking energy: -72.034 Base-Backbone interact. energy: -0.987 local terms energy: -81.128773 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -20.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -280.149140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.149140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.149140 (E_RNA) where: Base-Base interactions energy: -194.638 where: short stacking energy: -72.584 Base-Backbone interact. energy: -0.655 local terms energy: -84.855515 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -13.805 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -20.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -243.000145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.000145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.000145 (E_RNA) where: Base-Base interactions energy: -158.707 where: short stacking energy: -72.198 Base-Backbone interact. energy: -0.086 local terms energy: -84.207391 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -20.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -241.105856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.105856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.105856 (E_RNA) where: Base-Base interactions energy: -174.613 where: short stacking energy: -67.850 Base-Backbone interact. energy: -0.049 local terms energy: -66.444089 where: bonds (distance) C4'-P energy: -10.980 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -14.491 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: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -226.731060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.731060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.731060 (E_RNA) where: Base-Base interactions energy: -149.726 where: short stacking energy: -55.680 Base-Backbone interact. energy: -0.191 local terms energy: -76.813951 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -15.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -218.384689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.384689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.384689 (E_RNA) where: Base-Base interactions energy: -148.621 where: short stacking energy: -55.370 Base-Backbone interact. energy: -0.440 local terms energy: -69.324563 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -14.177 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -12.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -120.791914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.791914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.791914 (E_RNA) where: Base-Base interactions energy: -64.396 where: short stacking energy: -32.111 Base-Backbone interact. energy: -0.739 local terms energy: -55.657747 where: bonds (distance) C4'-P energy: -11.746 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -12.830 flat angles P-C4'-P energy: -7.818 tors. eta vs tors. theta energy: -5.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -100.760089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.760089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.760089 (E_RNA) where: Base-Base interactions energy: -42.337 where: short stacking energy: -36.180 Base-Backbone interact. energy: -0.259 local terms energy: -58.164018 where: bonds (distance) C4'-P energy: -9.912 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -13.407 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -7.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -83.282660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.282660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.282660 (E_RNA) where: Base-Base interactions energy: -24.729 where: short stacking energy: -17.909 Base-Backbone interact. energy: -0.978 local terms energy: -57.575225 where: bonds (distance) C4'-P energy: -11.994 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -6.608 tors. eta vs tors. theta energy: -1.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -88.051948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.051948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.051948 (E_RNA) where: Base-Base interactions energy: -33.499 where: short stacking energy: -30.012 Base-Backbone interact. energy: -0.201 local terms energy: -54.352235 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -12.452 flat angles C4'-P-C4' energy: -13.803 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: 0.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -283.230144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.230144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.230144 (E_RNA) where: Base-Base interactions energy: -199.700 where: short stacking energy: -69.429 Base-Backbone interact. energy: 2.321 local terms energy: -85.851604 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -17.349 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: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -272.949089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.949089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.949089 (E_RNA) where: Base-Base interactions energy: -192.000 where: short stacking energy: -72.098 Base-Backbone interact. energy: -0.011 local terms energy: -80.937381 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -19.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -247.323261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.323261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.323261 (E_RNA) where: Base-Base interactions energy: -164.980 where: short stacking energy: -67.960 Base-Backbone interact. energy: -0.041 local terms energy: -82.302065 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -15.802 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: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -247.946294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.946294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.946294 (E_RNA) where: Base-Base interactions energy: -163.574 where: short stacking energy: -62.371 Base-Backbone interact. energy: 1.661 local terms energy: -86.032441 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -21.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -228.264515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.264515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.264515 (E_RNA) where: Base-Base interactions energy: -148.690 where: short stacking energy: -65.161 Base-Backbone interact. energy: -0.258 local terms energy: -79.316509 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -22.095 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: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -181.391202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.391202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.391202 (E_RNA) where: Base-Base interactions energy: -111.247 where: short stacking energy: -49.990 Base-Backbone interact. energy: 0.281 local terms energy: -70.424643 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -6.830 tors. eta vs tors. theta energy: -12.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -97.537547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.537547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.537547 (E_RNA) where: Base-Base interactions energy: -47.173 where: short stacking energy: -35.814 Base-Backbone interact. energy: -0.237 local terms energy: -50.127649 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -10.190 flat angles P-C4'-P energy: -5.661 tors. eta vs tors. theta energy: -2.341 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: 344 Temperature: 1.250000 Total energy: -104.001143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.001143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.001143 (E_RNA) where: Base-Base interactions energy: -56.793 where: short stacking energy: -33.390 Base-Backbone interact. energy: -0.026 local terms energy: -47.181483 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -13.738 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: 1.612 tors. eta vs tors. theta energy: -4.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -87.164447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.164447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.164447 (E_RNA) where: Base-Base interactions energy: -27.766 where: short stacking energy: -25.956 Base-Backbone interact. energy: -1.488 local terms energy: -57.910774 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: -0.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -108.947893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.947893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.947893 (E_RNA) where: Base-Base interactions energy: -52.845 where: short stacking energy: -27.365 Base-Backbone interact. energy: -0.312 local terms energy: -55.790482 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -7.110 tors. eta vs tors. theta energy: -1.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -280.583476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.583476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.583476 (E_RNA) where: Base-Base interactions energy: -203.177 where: short stacking energy: -79.966 Base-Backbone interact. energy: 0.076 local terms energy: -77.482219 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -18.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -246.124756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.124756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.124756 (E_RNA) where: Base-Base interactions energy: -166.057 where: short stacking energy: -69.650 Base-Backbone interact. energy: -0.016 local terms energy: -80.052469 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -14.251 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -21.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -262.835314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.835314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.835314 (E_RNA) where: Base-Base interactions energy: -181.013 where: short stacking energy: -70.039 Base-Backbone interact. energy: -0.028 local terms energy: -81.794791 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -17.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -232.128128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.128128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.128128 (E_RNA) where: Base-Base interactions energy: -158.807 where: short stacking energy: -57.654 Base-Backbone interact. energy: -0.152 local terms energy: -73.168660 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -12.730 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -13.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -231.839845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.839845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.839845 (E_RNA) where: Base-Base interactions energy: -155.411 where: short stacking energy: -62.141 Base-Backbone interact. energy: -0.259 local terms energy: -76.169776 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -9.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -180.561822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.561822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.561822 (E_RNA) where: Base-Base interactions energy: -112.023 where: short stacking energy: -46.941 Base-Backbone interact. energy: -0.127 local terms energy: -68.411629 where: bonds (distance) C4'-P energy: -11.986 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -12.006 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: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -124.899666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.899666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.899666 (E_RNA) where: Base-Base interactions energy: -61.554 where: short stacking energy: -36.476 Base-Backbone interact. energy: -0.274 local terms energy: -63.071335 where: bonds (distance) C4'-P energy: -11.163 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -11.886 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -8.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -89.731713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.731713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.731713 (E_RNA) where: Base-Base interactions energy: -38.454 where: short stacking energy: -27.837 Base-Backbone interact. energy: -0.587 local terms energy: -50.690387 where: bonds (distance) C4'-P energy: -12.913 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -8.139 tors. eta vs tors. theta energy: 1.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -81.398369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.398369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.398369 (E_RNA) where: Base-Base interactions energy: -21.417 where: short stacking energy: -21.417 Base-Backbone interact. energy: 0.137 local terms energy: -60.118631 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -11.931 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: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -81.823938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.823938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.823938 (E_RNA) where: Base-Base interactions energy: -32.533 where: short stacking energy: -18.317 Base-Backbone interact. energy: -0.319 local terms energy: -48.971902 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -10.868 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: 5.028 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: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -276.646535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.646535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.646535 (E_RNA) where: Base-Base interactions energy: -198.361 where: short stacking energy: -75.512 Base-Backbone interact. energy: -0.010 local terms energy: -78.274948 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -17.344 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: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -251.083994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.083994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.083994 (E_RNA) where: Base-Base interactions energy: -168.426 where: short stacking energy: -67.649 Base-Backbone interact. energy: 0.121 local terms energy: -82.779273 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -18.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -264.537456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.537456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.537456 (E_RNA) where: Base-Base interactions energy: -184.319 where: short stacking energy: -71.076 Base-Backbone interact. energy: 0.208 local terms energy: -80.426648 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -14.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -239.066255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.066255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.066255 (E_RNA) where: Base-Base interactions energy: -160.590 where: short stacking energy: -56.344 Base-Backbone interact. energy: -0.200 local terms energy: -78.276355 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -12.732 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: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -243.709096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.709096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.709096 (E_RNA) where: Base-Base interactions energy: -159.965 where: short stacking energy: -65.069 Base-Backbone interact. energy: -0.845 local terms energy: -82.898466 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -19.139 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: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -161.485288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.485288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.485288 (E_RNA) where: Base-Base interactions energy: -103.747 where: short stacking energy: -43.462 Base-Backbone interact. energy: -0.025 local terms energy: -57.713495 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -13.580 flat angles P-C4'-P energy: -6.782 tors. eta vs tors. theta energy: -7.221 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: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -116.299789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.299789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.299789 (E_RNA) where: Base-Base interactions energy: -50.084 where: short stacking energy: -45.366 Base-Backbone interact. energy: 4.137 local terms energy: -70.352788 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -7.443 tors. eta vs tors. theta energy: -9.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -88.134780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.134780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.134780 (E_RNA) where: Base-Base interactions energy: -25.827 where: short stacking energy: -20.791 Base-Backbone interact. energy: 0.074 local terms energy: -62.382411 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -11.282 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -3.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -87.585002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.585002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.585002 (E_RNA) where: Base-Base interactions energy: -29.116 where: short stacking energy: -19.285 Base-Backbone interact. energy: 0.857 local terms energy: -59.325871 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -12.828 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -4.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -98.937404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.937404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.937404 (E_RNA) where: Base-Base interactions energy: -41.616 where: short stacking energy: -32.810 Base-Backbone interact. energy: -0.022 local terms energy: -57.299077 where: bonds (distance) C4'-P energy: -7.087 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -6.323 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: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -278.748983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.748983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.748983 (E_RNA) where: Base-Base interactions energy: -192.619 where: short stacking energy: -72.587 Base-Backbone interact. energy: -0.817 local terms energy: -85.312804 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -16.085 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -21.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -253.627236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.627236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.627236 (E_RNA) where: Base-Base interactions energy: -175.624 where: short stacking energy: -72.019 Base-Backbone interact. energy: -0.002 local terms energy: -78.001533 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -12.289 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -7.656 tors. eta vs tors. theta energy: -23.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -266.862846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.862846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.862846 (E_RNA) where: Base-Base interactions energy: -187.848 where: short stacking energy: -69.685 Base-Backbone interact. energy: -0.766 local terms energy: -78.248756 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: -19.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -251.772636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.772636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.772636 (E_RNA) where: Base-Base interactions energy: -180.273 where: short stacking energy: -63.939 Base-Backbone interact. energy: -0.976 local terms energy: -70.524207 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -12.645 flat angles C4'-P-C4' energy: -12.668 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -17.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -231.053129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.053129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.053129 (E_RNA) where: Base-Base interactions energy: -149.238 where: short stacking energy: -51.545 Base-Backbone interact. energy: -0.843 local terms energy: -80.971933 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -13.139 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: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -174.848863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.848863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.848863 (E_RNA) where: Base-Base interactions energy: -103.692 where: short stacking energy: -41.504 Base-Backbone interact. energy: -0.036 local terms energy: -71.121312 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -11.197 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: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -117.552228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.552228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.552228 (E_RNA) where: Base-Base interactions energy: -61.099 where: short stacking energy: -32.630 Base-Backbone interact. energy: 0.444 local terms energy: -56.896719 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -4.398 tors. eta vs tors. theta energy: -1.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -80.490000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.490000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.490000 (E_RNA) where: Base-Base interactions energy: -21.069 where: short stacking energy: -20.788 Base-Backbone interact. energy: -2.084 local terms energy: -57.336517 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -13.981 flat angles C4'-P-C4' energy: -13.689 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -1.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -85.353753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.353753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.353753 (E_RNA) where: Base-Base interactions energy: -27.555 where: short stacking energy: -20.254 Base-Backbone interact. energy: -1.600 local terms energy: -56.199202 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -7.100 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: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -79.948516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.948516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.948516 (E_RNA) where: Base-Base interactions energy: -31.649 where: short stacking energy: -20.296 Base-Backbone interact. energy: -0.550 local terms energy: -47.749457 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -4.786 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: 3.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -254.558967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.558967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.558967 (E_RNA) where: Base-Base interactions energy: -165.987 where: short stacking energy: -74.962 Base-Backbone interact. energy: -0.924 local terms energy: -87.647868 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -24.907 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: 348 Temperature: 0.950000 Total energy: -271.647266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.647266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.647266 (E_RNA) where: Base-Base interactions energy: -185.229 where: short stacking energy: -67.002 Base-Backbone interact. energy: -0.790 local terms energy: -85.628482 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -19.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -270.097563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.097563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.097563 (E_RNA) where: Base-Base interactions energy: -188.918 where: short stacking energy: -69.678 Base-Backbone interact. energy: -0.511 local terms energy: -80.668527 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -10.869 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: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -263.605653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.605653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.605653 (E_RNA) where: Base-Base interactions energy: -187.087 where: short stacking energy: -68.206 Base-Backbone interact. energy: 0.648 local terms energy: -77.166305 where: bonds (distance) C4'-P energy: -12.379 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -18.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -238.056350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.056350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.056350 (E_RNA) where: Base-Base interactions energy: -161.594 where: short stacking energy: -52.616 Base-Backbone interact. energy: -0.602 local terms energy: -75.859600 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -13.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -163.051083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.051083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.051083 (E_RNA) where: Base-Base interactions energy: -97.300 where: short stacking energy: -43.065 Base-Backbone interact. energy: -0.493 local terms energy: -65.258704 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -13.391 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -6.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -104.424909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.424909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.424909 (E_RNA) where: Base-Base interactions energy: -53.333 where: short stacking energy: -28.271 Base-Backbone interact. energy: 0.504 local terms energy: -51.595502 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -10.799 flat angles P-C4'-P energy: -6.137 tors. eta vs tors. theta energy: 0.812 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: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -90.935003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.935003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.935003 (E_RNA) where: Base-Base interactions energy: -39.245 where: short stacking energy: -22.390 Base-Backbone interact. energy: 1.218 local terms energy: -52.907488 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -8.457 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: 3.868 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: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -91.887211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.887211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.887211 (E_RNA) where: Base-Base interactions energy: -34.115 where: short stacking energy: -26.511 Base-Backbone interact. energy: -0.121 local terms energy: -57.650426 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -7.253 tors. eta vs tors. theta energy: -3.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -81.563531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.563531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.563531 (E_RNA) where: Base-Base interactions energy: -27.181 where: short stacking energy: -23.212 Base-Backbone interact. energy: -0.261 local terms energy: -54.121935 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -12.711 flat angles P-C4'-P energy: -7.023 tors. eta vs tors. theta energy: -0.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -260.893285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.893285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.893285 (E_RNA) where: Base-Base interactions energy: -176.800 where: short stacking energy: -68.277 Base-Backbone interact. energy: 0.398 local terms energy: -84.491238 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -18.751 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: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -272.621451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.621451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.621451 (E_RNA) where: Base-Base interactions energy: -184.439 where: short stacking energy: -73.285 Base-Backbone interact. energy: -0.005 local terms energy: -88.177248 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -21.412 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: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -267.474070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.474070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.474070 (E_RNA) where: Base-Base interactions energy: -186.544 where: short stacking energy: -67.854 Base-Backbone interact. energy: -0.138 local terms energy: -80.791937 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -16.849 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: 4, replica: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -257.280871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.280871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.280871 (E_RNA) where: Base-Base interactions energy: -179.785 where: short stacking energy: -73.954 Base-Backbone interact. energy: 0.059 local terms energy: -77.555204 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -14.220 flat angles C4'-P-C4' energy: -14.412 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -20.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -235.441600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.441600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.441600 (E_RNA) where: Base-Base interactions energy: -157.993 where: short stacking energy: -65.126 Base-Backbone interact. energy: -0.740 local terms energy: -76.708760 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -8.957 tors. eta vs tors. theta energy: -18.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -170.339014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.339014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.339014 (E_RNA) where: Base-Base interactions energy: -115.936 where: short stacking energy: -48.788 Base-Backbone interact. energy: -0.534 local terms energy: -53.868676 where: bonds (distance) C4'-P energy: -9.608 bonds (distance) P-C4' energy: -12.817 flat angles C4'-P-C4' energy: -13.029 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -9.593 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: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -120.600115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.600115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.600115 (E_RNA) where: Base-Base interactions energy: -58.928 where: short stacking energy: -30.246 Base-Backbone interact. energy: -1.125 local terms energy: -60.547855 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -11.610 flat angles P-C4'-P energy: -7.014 tors. eta vs tors. theta energy: -8.870 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: 349 Temperature: 1.250000 Total energy: -104.946727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.946727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.946727 (E_RNA) where: Base-Base interactions energy: -40.154 where: short stacking energy: -31.937 Base-Backbone interact. energy: -0.720 local terms energy: -64.072224 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -5.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -106.603277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.603277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.603277 (E_RNA) where: Base-Base interactions energy: -59.725 where: short stacking energy: -24.599 Base-Backbone interact. energy: -1.568 local terms energy: -45.310706 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -12.141 flat angles C4'-P-C4' energy: -8.255 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -1.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -89.574350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.574350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.574350 (E_RNA) where: Base-Base interactions energy: -30.838 where: short stacking energy: -30.329 Base-Backbone interact. energy: 0.011 local terms energy: -58.747733 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -13.499 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -4.047 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: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -282.425952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.425952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.425952 (E_RNA) where: Base-Base interactions energy: -189.688 where: short stacking energy: -74.882 Base-Backbone interact. energy: 0.097 local terms energy: -92.834994 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -21.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -253.264756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.264756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.264756 (E_RNA) where: Base-Base interactions energy: -174.923 where: short stacking energy: -62.962 Base-Backbone interact. energy: -0.055 local terms energy: -78.286953 where: bonds (distance) C4'-P energy: -14.750 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -5.650 tors. eta vs tors. theta energy: -20.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -273.637406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.637406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.637406 (E_RNA) where: Base-Base interactions energy: -189.198 where: short stacking energy: -74.272 Base-Backbone interact. energy: -0.567 local terms energy: -83.872769 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -16.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -242.149050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.149050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.149050 (E_RNA) where: Base-Base interactions energy: -163.330 where: short stacking energy: -64.009 Base-Backbone interact. energy: -0.381 local terms energy: -78.437974 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -15.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -244.200264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.200264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.200264 (E_RNA) where: Base-Base interactions energy: -164.836 where: short stacking energy: -56.151 Base-Backbone interact. energy: -1.385 local terms energy: -77.978990 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -14.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -189.213921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.213921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.213921 (E_RNA) where: Base-Base interactions energy: -112.273 where: short stacking energy: -49.515 Base-Backbone interact. energy: -0.172 local terms energy: -76.768533 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -18.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -101.084698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.084698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.084698 (E_RNA) where: Base-Base interactions energy: -50.467 where: short stacking energy: -31.525 Base-Backbone interact. energy: 4.629 local terms energy: -55.246891 where: bonds (distance) C4'-P energy: -11.465 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -3.919 tors. eta vs tors. theta energy: -3.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -102.700835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.700835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.700835 (E_RNA) where: Base-Base interactions energy: -41.869 where: short stacking energy: -20.800 Base-Backbone interact. energy: -0.077 local terms energy: -60.754810 where: bonds (distance) C4'-P energy: -10.156 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -5.621 tors. eta vs tors. theta energy: -9.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -92.467881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.467881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.467881 (E_RNA) where: Base-Base interactions energy: -32.025 where: short stacking energy: -23.434 Base-Backbone interact. energy: -0.198 local terms energy: -60.244627 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: 1.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -81.276890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.276890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.276890 (E_RNA) where: Base-Base interactions energy: -30.143 where: short stacking energy: -24.581 Base-Backbone interact. energy: -0.496 local terms energy: -50.637363 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -9.766 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: 0.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -283.492286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.492286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.492286 (E_RNA) where: Base-Base interactions energy: -197.354 where: short stacking energy: -73.760 Base-Backbone interact. energy: -0.002 local terms energy: -86.135761 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -20.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -270.331504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.331504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.331504 (E_RNA) where: Base-Base interactions energy: -186.125 where: short stacking energy: -74.874 Base-Backbone interact. energy: -0.017 local terms energy: -84.189263 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -15.849 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -19.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -230.731007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.731007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.731007 (E_RNA) where: Base-Base interactions energy: -158.713 where: short stacking energy: -58.079 Base-Backbone interact. energy: -1.056 local terms energy: -70.962073 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -13.569 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -14.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -249.352025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.352025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.352025 (E_RNA) where: Base-Base interactions energy: -173.143 where: short stacking energy: -63.772 Base-Backbone interact. energy: 0.052 local terms energy: -76.260667 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -12.987 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: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -227.001265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.001265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.001265 (E_RNA) where: Base-Base interactions energy: -150.425 where: short stacking energy: -48.825 Base-Backbone interact. energy: 0.252 local terms energy: -76.828244 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -15.205 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: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -131.059422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.059422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.059422 (E_RNA) where: Base-Base interactions energy: -67.286 where: short stacking energy: -42.129 Base-Backbone interact. energy: -0.172 local terms energy: -63.601862 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -5.901 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: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -155.583249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.583249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.583249 (E_RNA) where: Base-Base interactions energy: -84.898 where: short stacking energy: -36.698 Base-Backbone interact. energy: -0.236 local terms energy: -70.448987 where: bonds (distance) C4'-P energy: -11.056 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -5.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -102.412339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.412339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.412339 (E_RNA) where: Base-Base interactions energy: -49.617 where: short stacking energy: -30.806 Base-Backbone interact. energy: -0.204 local terms energy: -52.590959 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -11.153 flat angles P-C4'-P energy: -2.102 tors. eta vs tors. theta energy: -3.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -80.998764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.998764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.998764 (E_RNA) where: Base-Base interactions energy: -21.275 where: short stacking energy: -20.837 Base-Backbone interact. energy: -0.068 local terms energy: -59.655625 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -15.326 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -5.364 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: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -81.103745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.103745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.103745 (E_RNA) where: Base-Base interactions energy: -31.438 where: short stacking energy: -21.044 Base-Backbone interact. energy: 0.878 local terms energy: -50.543616 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -14.170 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: 2.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -285.372801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.372801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.372801 (E_RNA) where: Base-Base interactions energy: -194.958 where: short stacking energy: -71.147 Base-Backbone interact. energy: -0.903 local terms energy: -89.511709 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -21.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -272.296930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.296930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.296930 (E_RNA) where: Base-Base interactions energy: -188.403 where: short stacking energy: -71.442 Base-Backbone interact. energy: -0.036 local terms energy: -83.857117 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -19.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -254.816313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.816313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.816313 (E_RNA) where: Base-Base interactions energy: -171.027 where: short stacking energy: -72.194 Base-Backbone interact. energy: -0.156 local terms energy: -83.633207 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -13.212 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -21.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -219.708719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.708719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.708719 (E_RNA) where: Base-Base interactions energy: -138.719 where: short stacking energy: -58.824 Base-Backbone interact. energy: -0.466 local terms energy: -80.523661 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -13.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -221.712930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.712930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.712930 (E_RNA) where: Base-Base interactions energy: -145.825 where: short stacking energy: -64.715 Base-Backbone interact. energy: -0.049 local terms energy: -75.839160 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -8.549 tors. eta vs tors. theta energy: -15.830 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: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -149.670946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.670946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.670946 (E_RNA) where: Base-Base interactions energy: -84.333 where: short stacking energy: -37.539 Base-Backbone interact. energy: -0.743 local terms energy: -64.594859 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -13.017 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -9.508 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: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -148.208025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.208025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.208025 (E_RNA) where: Base-Base interactions energy: -93.752 where: short stacking energy: -37.522 Base-Backbone interact. energy: -0.189 local terms energy: -54.267183 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -7.056 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -4.233 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: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -91.038507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.038507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.038507 (E_RNA) where: Base-Base interactions energy: -35.469 where: short stacking energy: -23.784 Base-Backbone interact. energy: -0.313 local terms energy: -55.255997 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -13.111 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -1.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -91.990325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.990325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.990325 (E_RNA) where: Base-Base interactions energy: -27.255 where: short stacking energy: -22.634 Base-Backbone interact. energy: -0.445 local terms energy: -64.290678 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -0.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -78.696906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.696906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.696906 (E_RNA) where: Base-Base interactions energy: -26.508 where: short stacking energy: -12.065 Base-Backbone interact. energy: -0.149 local terms energy: -52.040475 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -10.448 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: 4.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -277.246241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.246241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.246241 (E_RNA) where: Base-Base interactions energy: -197.563 where: short stacking energy: -73.469 Base-Backbone interact. energy: 0.278 local terms energy: -79.961180 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -13.018 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -16.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -273.608947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.608947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.608947 (E_RNA) where: Base-Base interactions energy: -191.237 where: short stacking energy: -73.304 Base-Backbone interact. energy: -0.014 local terms energy: -82.357935 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -18.716 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: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -254.648423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.648423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.648423 (E_RNA) where: Base-Base interactions energy: -172.754 where: short stacking energy: -63.514 Base-Backbone interact. energy: -2.629 local terms energy: -79.265474 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -17.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -227.218459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.218459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.218459 (E_RNA) where: Base-Base interactions energy: -148.342 where: short stacking energy: -60.380 Base-Backbone interact. energy: -0.608 local terms energy: -78.268027 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -17.747 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: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -213.649960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.649960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.649960 (E_RNA) where: Base-Base interactions energy: -153.817 where: short stacking energy: -56.010 Base-Backbone interact. energy: -1.373 local terms energy: -58.460536 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -10.880 flat angles C4'-P-C4' energy: -12.311 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -10.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -179.872843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.872843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.872843 (E_RNA) where: Base-Base interactions energy: -106.847 where: short stacking energy: -43.843 Base-Backbone interact. energy: -0.387 local terms energy: -72.638694 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -8.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -144.112500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.112500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.112500 (E_RNA) where: Base-Base interactions energy: -81.272 where: short stacking energy: -30.358 Base-Backbone interact. energy: -0.300 local terms energy: -62.540512 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -10.808 flat angles C4'-P-C4' energy: -13.133 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -9.243 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: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -108.909266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.909266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.909266 (E_RNA) where: Base-Base interactions energy: -53.066 where: short stacking energy: -31.842 Base-Backbone interact. energy: -0.217 local terms energy: -55.626160 where: bonds (distance) C4'-P energy: -11.141 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -1.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -90.643118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.643118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.643118 (E_RNA) where: Base-Base interactions energy: -28.056 where: short stacking energy: -14.472 Base-Backbone interact. energy: -0.371 local terms energy: -62.216662 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -14.096 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -10.274 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: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -88.326761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.326761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.326761 (E_RNA) where: Base-Base interactions energy: -31.607 where: short stacking energy: -21.723 Base-Backbone interact. energy: -1.195 local terms energy: -55.524947 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -6.136 tors. eta vs tors. theta energy: 0.385 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: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -282.727959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.727959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.727959 (E_RNA) where: Base-Base interactions energy: -196.910 where: short stacking energy: -83.167 Base-Backbone interact. energy: -1.270 local terms energy: -84.547563 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -19.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -273.100032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.100032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.100032 (E_RNA) where: Base-Base interactions energy: -187.892 where: short stacking energy: -75.443 Base-Backbone interact. energy: -0.143 local terms energy: -85.064837 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -17.347 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: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -272.344779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.344779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.344779 (E_RNA) where: Base-Base interactions energy: -200.479 where: short stacking energy: -67.942 Base-Backbone interact. energy: 2.956 local terms energy: -74.821802 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -13.140 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -18.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -215.680542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.680542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.680542 (E_RNA) where: Base-Base interactions energy: -139.967 where: short stacking energy: -47.991 Base-Backbone interact. energy: -0.512 local terms energy: -75.201647 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -14.030 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: 354 Temperature: 1.100000 Total energy: -223.795996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.795996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.795996 (E_RNA) where: Base-Base interactions energy: -154.826 where: short stacking energy: -62.060 Base-Backbone interact. energy: 0.123 local terms energy: -69.093096 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -12.557 flat angles P-C4'-P energy: -8.451 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: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -184.216294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.216294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.216294 (E_RNA) where: Base-Base interactions energy: -116.860 where: short stacking energy: -46.111 Base-Backbone interact. energy: -0.253 local terms energy: -67.102640 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -8.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -135.846714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.846714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.846714 (E_RNA) where: Base-Base interactions energy: -74.583 where: short stacking energy: -37.309 Base-Backbone interact. energy: -0.178 local terms energy: -61.086413 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -9.538 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: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -85.086665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.086665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.086665 (E_RNA) where: Base-Base interactions energy: -26.499 where: short stacking energy: -19.730 Base-Backbone interact. energy: 0.100 local terms energy: -58.687863 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -12.708 flat angles P-C4'-P energy: -7.298 tors. eta vs tors. theta energy: -2.025 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: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -81.591116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.591116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.591116 (E_RNA) where: Base-Base interactions energy: -25.238 where: short stacking energy: -22.458 Base-Backbone interact. energy: -0.171 local terms energy: -56.182080 where: bonds (distance) C4'-P energy: -11.109 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: 0.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -82.514953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.514953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.514953 (E_RNA) where: Base-Base interactions energy: -25.378 where: short stacking energy: -16.926 Base-Backbone interact. energy: -0.758 local terms energy: -56.379052 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -13.883 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: 1.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -285.494665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.494665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.494665 (E_RNA) where: Base-Base interactions energy: -200.409 where: short stacking energy: -72.072 Base-Backbone interact. energy: -0.019 local terms energy: -85.066559 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -19.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -274.296736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.296736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.296736 (E_RNA) where: Base-Base interactions energy: -195.527 where: short stacking energy: -58.593 Base-Backbone interact. energy: -0.685 local terms energy: -78.084978 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -12.369 flat angles P-C4'-P energy: -8.430 tors. eta vs tors. theta energy: -20.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -272.770785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.770785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.770785 (E_RNA) where: Base-Base interactions energy: -193.017 where: short stacking energy: -77.693 Base-Backbone interact. energy: 0.239 local terms energy: -79.992983 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -11.129 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -18.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -230.929609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.929609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.929609 (E_RNA) where: Base-Base interactions energy: -153.671 where: short stacking energy: -61.414 Base-Backbone interact. energy: -0.699 local terms energy: -76.559283 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -7.224 tors. eta vs tors. theta energy: -17.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -214.783319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.783319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.783319 (E_RNA) where: Base-Base interactions energy: -139.056 where: short stacking energy: -52.042 Base-Backbone interact. energy: -0.090 local terms energy: -75.637848 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -15.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -192.574801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.574801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.574801 (E_RNA) where: Base-Base interactions energy: -124.570 where: short stacking energy: -57.257 Base-Backbone interact. energy: -0.023 local terms energy: -67.981061 where: bonds (distance) C4'-P energy: -10.836 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -14.903 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: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -109.206991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.206991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.206991 (E_RNA) where: Base-Base interactions energy: -41.315 where: short stacking energy: -24.829 Base-Backbone interact. energy: -1.166 local terms energy: -66.726420 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -4.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -123.044878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.044878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.044878 (E_RNA) where: Base-Base interactions energy: -63.983 where: short stacking energy: -40.414 Base-Backbone interact. energy: -0.288 local terms energy: -58.773738 where: bonds (distance) C4'-P energy: -12.247 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: -8.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -128.377327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.377327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.377327 (E_RNA) where: Base-Base interactions energy: -68.353 where: short stacking energy: -37.446 Base-Backbone interact. energy: -0.016 local terms energy: -60.008568 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -14.744 flat angles P-C4'-P energy: -8.151 tors. eta vs tors. theta energy: -6.876 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: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -88.734854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.734854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.734854 (E_RNA) where: Base-Base interactions energy: -36.349 where: short stacking energy: -22.310 Base-Backbone interact. energy: -0.173 local terms energy: -52.213569 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -11.062 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: 0.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -274.554120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.554120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.554120 (E_RNA) where: Base-Base interactions energy: -196.793 where: short stacking energy: -60.002 Base-Backbone interact. energy: -0.272 local terms energy: -77.489070 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -10.258 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: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -271.377323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.377323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.377323 (E_RNA) where: Base-Base interactions energy: -185.023 where: short stacking energy: -78.662 Base-Backbone interact. energy: 0.105 local terms energy: -86.459089 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -20.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -235.439720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.439720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.439720 (E_RNA) where: Base-Base interactions energy: -155.817 where: short stacking energy: -56.304 Base-Backbone interact. energy: -0.595 local terms energy: -79.027948 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -8.007 tors. eta vs tors. theta energy: -14.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -256.311707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.311707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.311707 (E_RNA) where: Base-Base interactions energy: -180.213 where: short stacking energy: -66.006 Base-Backbone interact. energy: -0.006 local terms energy: -76.092352 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -5.635 tors. eta vs tors. theta energy: -15.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -216.811425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.811425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.811425 (E_RNA) where: Base-Base interactions energy: -145.630 where: short stacking energy: -55.041 Base-Backbone interact. energy: -1.229 local terms energy: -69.952109 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -12.464 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -14.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -191.172935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.172935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.172935 (E_RNA) where: Base-Base interactions energy: -114.548 where: short stacking energy: -52.811 Base-Backbone interact. energy: -0.748 local terms energy: -75.877216 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -15.150 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: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -105.633560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.633560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.633560 (E_RNA) where: Base-Base interactions energy: -35.893 where: short stacking energy: -35.893 Base-Backbone interact. energy: -0.036 local terms energy: -69.704464 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -10.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -89.555044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.555044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.555044 (E_RNA) where: Base-Base interactions energy: -23.566 where: short stacking energy: -19.685 Base-Backbone interact. energy: -0.876 local terms energy: -65.113378 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -6.829 tors. eta vs tors. theta energy: -4.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -99.148808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.148808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.148808 (E_RNA) where: Base-Base interactions energy: -30.957 where: short stacking energy: -21.908 Base-Backbone interact. energy: -0.158 local terms energy: -68.033805 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -7.644 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: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -88.658941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.658941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.658941 (E_RNA) where: Base-Base interactions energy: -25.035 where: short stacking energy: -25.035 Base-Backbone interact. energy: 1.813 local terms energy: -65.437024 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -12.708 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -2.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -284.442253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.442253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.442253 (E_RNA) where: Base-Base interactions energy: -205.801 where: short stacking energy: -62.709 Base-Backbone interact. energy: -0.779 local terms energy: -77.862680 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -11.830 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -21.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -273.820298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.820298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.820298 (E_RNA) where: Base-Base interactions energy: -184.181 where: short stacking energy: -74.269 Base-Backbone interact. energy: -0.788 local terms energy: -88.851439 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -20.937 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: 357 Temperature: 1.000000 Total energy: -254.696173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.696173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.696173 (E_RNA) where: Base-Base interactions energy: -176.110 where: short stacking energy: -60.825 Base-Backbone interact. energy: -0.136 local terms energy: -78.450793 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -11.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -252.265342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.265342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.265342 (E_RNA) where: Base-Base interactions energy: -175.305 where: short stacking energy: -61.127 Base-Backbone interact. energy: -0.032 local terms energy: -76.928534 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -12.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -228.756208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.756208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.756208 (E_RNA) where: Base-Base interactions energy: -154.373 where: short stacking energy: -67.491 Base-Backbone interact. energy: 1.722 local terms energy: -76.105344 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -17.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -191.557320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.557320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.557320 (E_RNA) where: Base-Base interactions energy: -124.651 where: short stacking energy: -51.649 Base-Backbone interact. energy: -0.224 local terms energy: -66.682783 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -12.666 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -6.043 tors. eta vs tors. theta energy: -16.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -115.897642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.897642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.897642 (E_RNA) where: Base-Base interactions energy: -57.945 where: short stacking energy: -36.835 Base-Backbone interact. energy: -0.255 local terms energy: -57.697751 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -6.821 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -4.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -93.868009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.868009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.868009 (E_RNA) where: Base-Base interactions energy: -40.399 where: short stacking energy: -27.510 Base-Backbone interact. energy: 1.157 local terms energy: -54.625656 where: bonds (distance) C4'-P energy: -11.543 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -12.905 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: 2.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -88.172089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.172089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.172089 (E_RNA) where: Base-Base interactions energy: -35.371 where: short stacking energy: -23.172 Base-Backbone interact. energy: -0.065 local terms energy: -52.735377 where: bonds (distance) C4'-P energy: -10.819 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: 2.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -79.962482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.962482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.962482 (E_RNA) where: Base-Base interactions energy: -19.741 where: short stacking energy: -19.741 Base-Backbone interact. energy: 0.175 local terms energy: -60.396795 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -7.521 tors. eta vs tors. theta energy: -2.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -280.809814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.809814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.809814 (E_RNA) where: Base-Base interactions energy: -194.463 where: short stacking energy: -79.145 Base-Backbone interact. energy: -0.412 local terms energy: -85.934718 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -13.845 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: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -277.668270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.668270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.668270 (E_RNA) where: Base-Base interactions energy: -196.337 where: short stacking energy: -68.609 Base-Backbone interact. energy: -0.173 local terms energy: -81.158754 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -18.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -276.967310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.967310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.967310 (E_RNA) where: Base-Base interactions energy: -203.669 where: short stacking energy: -67.950 Base-Backbone interact. energy: -0.047 local terms energy: -73.250789 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: -17.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -249.305869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.305869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.305869 (E_RNA) where: Base-Base interactions energy: -169.924 where: short stacking energy: -51.119 Base-Backbone interact. energy: -0.781 local terms energy: -78.601651 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -13.368 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -19.505 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: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -201.834691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.834691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.834691 (E_RNA) where: Base-Base interactions energy: -131.587 where: short stacking energy: -59.513 Base-Backbone interact. energy: -0.129 local terms energy: -70.118045 where: bonds (distance) C4'-P energy: -9.476 bonds (distance) P-C4' energy: -12.567 flat angles C4'-P-C4' energy: -14.711 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -17.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -204.048076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.048076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.048076 (E_RNA) where: Base-Base interactions energy: -128.714 where: short stacking energy: -59.821 Base-Backbone interact. energy: -0.664 local terms energy: -74.670284 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -12.265 flat angles P-C4'-P energy: -7.330 tors. eta vs tors. theta energy: -20.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -108.125002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.125002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.125002 (E_RNA) where: Base-Base interactions energy: -43.274 where: short stacking energy: -28.016 Base-Backbone interact. energy: -0.198 local terms energy: -64.653359 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -10.418 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -8.637 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: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -99.524762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.524762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.524762 (E_RNA) where: Base-Base interactions energy: -40.231 where: short stacking energy: -33.147 Base-Backbone interact. energy: -0.239 local terms energy: -59.055533 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -14.224 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -4.116 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: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -83.780727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.780727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.780727 (E_RNA) where: Base-Base interactions energy: -35.257 where: short stacking energy: -19.998 Base-Backbone interact. energy: 1.498 local terms energy: -50.021392 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: 1.443 tors. eta vs tors. theta energy: -0.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -85.161943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.161943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.161943 (E_RNA) where: Base-Base interactions energy: -27.248 where: short stacking energy: -26.226 Base-Backbone interact. energy: -0.014 local terms energy: -57.899675 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -13.825 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: -1.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -272.532468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.532468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.532468 (E_RNA) where: Base-Base interactions energy: -192.868 where: short stacking energy: -64.288 Base-Backbone interact. energy: -0.051 local terms energy: -79.613821 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -16.834 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: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -268.726950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.726950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.726950 (E_RNA) where: Base-Base interactions energy: -190.444 where: short stacking energy: -66.639 Base-Backbone interact. energy: 0.765 local terms energy: -79.047758 where: bonds (distance) C4'-P energy: -11.730 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -14.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -254.768673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.768673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.768673 (E_RNA) where: Base-Base interactions energy: -184.660 where: short stacking energy: -66.604 Base-Backbone interact. energy: 1.154 local terms energy: -71.263082 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -12.395 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -14.560 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: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -252.011090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.011090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.011090 (E_RNA) where: Base-Base interactions energy: -181.157 where: short stacking energy: -47.348 Base-Backbone interact. energy: -0.269 local terms energy: -70.584985 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -6.896 tors. eta vs tors. theta energy: -15.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -207.926789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.926789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.926789 (E_RNA) where: Base-Base interactions energy: -128.137 where: short stacking energy: -60.467 Base-Backbone interact. energy: -0.110 local terms energy: -79.679735 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -16.563 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: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -132.360985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.360985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.360985 (E_RNA) where: Base-Base interactions energy: -65.134 where: short stacking energy: -42.115 Base-Backbone interact. energy: 1.051 local terms energy: -68.278703 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -10.299 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -9.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -191.680738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.680738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.680738 (E_RNA) where: Base-Base interactions energy: -115.074 where: short stacking energy: -43.894 Base-Backbone interact. energy: -0.771 local terms energy: -75.835501 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -12.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -94.452186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.452186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.452186 (E_RNA) where: Base-Base interactions energy: -41.808 where: short stacking energy: -21.175 Base-Backbone interact. energy: 2.744 local terms energy: -55.388414 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -12.479 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -1.440 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: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -100.674739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.674739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.674739 (E_RNA) where: Base-Base interactions energy: -32.926 where: short stacking energy: -31.939 Base-Backbone interact. energy: -0.721 local terms energy: -67.028438 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -14.604 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -9.367 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: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -83.742262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.742262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.742262 (E_RNA) where: Base-Base interactions energy: -25.520 where: short stacking energy: -17.808 Base-Backbone interact. energy: -0.142 local terms energy: -58.080293 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: 3.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -278.974306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.974306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.974306 (E_RNA) where: Base-Base interactions energy: -192.265 where: short stacking energy: -78.249 Base-Backbone interact. energy: -1.117 local terms energy: -85.591622 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -19.059 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: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -269.035605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.035605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.035605 (E_RNA) where: Base-Base interactions energy: -181.516 where: short stacking energy: -68.439 Base-Backbone interact. energy: 0.165 local terms energy: -87.684797 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -19.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -264.243808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.243808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.243808 (E_RNA) where: Base-Base interactions energy: -179.640 where: short stacking energy: -59.055 Base-Backbone interact. energy: 0.097 local terms energy: -84.701098 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -16.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -254.796301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.796301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.796301 (E_RNA) where: Base-Base interactions energy: -179.767 where: short stacking energy: -69.172 Base-Backbone interact. energy: -0.070 local terms energy: -74.959304 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -16.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -195.686026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.686026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.686026 (E_RNA) where: Base-Base interactions energy: -118.887 where: short stacking energy: -55.464 Base-Backbone interact. energy: -0.355 local terms energy: -76.443535 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -14.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -165.527548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.527548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.527548 (E_RNA) where: Base-Base interactions energy: -106.611 where: short stacking energy: -37.564 Base-Backbone interact. energy: 0.162 local terms energy: -59.078548 where: bonds (distance) C4'-P energy: -9.877 bonds (distance) P-C4' energy: -15.590 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: -9.903 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: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -180.695972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.695972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.695972 (E_RNA) where: Base-Base interactions energy: -113.514 where: short stacking energy: -47.620 Base-Backbone interact. energy: -0.128 local terms energy: -67.054158 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -13.813 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -10.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -101.091489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.091489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.091489 (E_RNA) where: Base-Base interactions energy: -43.146 where: short stacking energy: -29.067 Base-Backbone interact. energy: -0.227 local terms energy: -57.718756 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -14.527 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -4.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -94.890553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.890553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.890553 (E_RNA) where: Base-Base interactions energy: -43.240 where: short stacking energy: -31.091 Base-Backbone interact. energy: 0.336 local terms energy: -51.985677 where: bonds (distance) C4'-P energy: -11.975 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -7.894 flat angles P-C4'-P energy: -5.762 tors. eta vs tors. theta energy: -9.671 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: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -76.897632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.897632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.897632 (E_RNA) where: Base-Base interactions energy: -22.337 where: short stacking energy: -17.547 Base-Backbone interact. energy: -0.333 local terms energy: -54.227532 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -6.070 tors. eta vs tors. theta energy: 5.279 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: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -270.803299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.803299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.803299 (E_RNA) where: Base-Base interactions energy: -190.043 where: short stacking energy: -72.044 Base-Backbone interact. energy: -0.432 local terms energy: -80.327768 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -15.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -275.752205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.752205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.752205 (E_RNA) where: Base-Base interactions energy: -196.565 where: short stacking energy: -54.479 Base-Backbone interact. energy: -0.692 local terms energy: -78.495211 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -13.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -273.015143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.015143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.015143 (E_RNA) where: Base-Base interactions energy: -191.342 where: short stacking energy: -72.036 Base-Backbone interact. energy: -0.005 local terms energy: -81.667804 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -15.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -260.889870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.889870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.889870 (E_RNA) where: Base-Base interactions energy: -186.400 where: short stacking energy: -68.044 Base-Backbone interact. energy: 0.618 local terms energy: -75.108584 where: bonds (distance) C4'-P energy: -12.061 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -11.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -224.396820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.396820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.396820 (E_RNA) where: Base-Base interactions energy: -141.916 where: short stacking energy: -60.510 Base-Backbone interact. energy: -0.460 local terms energy: -82.021433 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -19.941 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: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -216.015057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.015057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.015057 (E_RNA) where: Base-Base interactions energy: -144.985 where: short stacking energy: -60.894 Base-Backbone interact. energy: -0.092 local terms energy: -70.938130 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -12.034 flat angles C4'-P-C4' energy: -13.317 flat angles P-C4'-P energy: -10.506 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: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -142.777715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.777715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.777715 (E_RNA) where: Base-Base interactions energy: -81.437 where: short stacking energy: -39.078 Base-Backbone interact. energy: 1.927 local terms energy: -63.267799 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -7.243 tors. eta vs tors. theta energy: -7.375 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: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -102.750993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.750993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.750993 (E_RNA) where: Base-Base interactions energy: -35.163 where: short stacking energy: -29.502 Base-Backbone interact. energy: -0.314 local terms energy: -67.273072 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -7.349 tors. eta vs tors. theta energy: -9.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -109.282908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.282908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.282908 (E_RNA) where: Base-Base interactions energy: -58.696 where: short stacking energy: -42.107 Base-Backbone interact. energy: -0.097 local terms energy: -50.489778 where: bonds (distance) C4'-P energy: -9.946 bonds (distance) P-C4' energy: -14.449 flat angles C4'-P-C4' energy: -8.186 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -5.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -78.827830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.827830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.827830 (E_RNA) where: Base-Base interactions energy: -30.532 where: short stacking energy: -28.929 Base-Backbone interact. energy: -0.470 local terms energy: -47.826284 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -11.106 flat angles C4'-P-C4' energy: -8.620 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -4.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -285.815946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.815946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.815946 (E_RNA) where: Base-Base interactions energy: -200.595 where: short stacking energy: -66.976 Base-Backbone interact. energy: -0.795 local terms energy: -84.425457 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -21.892 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: 2, replica: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -281.015972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.015972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.015972 (E_RNA) where: Base-Base interactions energy: -193.497 where: short stacking energy: -69.955 Base-Backbone interact. energy: -0.067 local terms energy: -87.451578 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -15.946 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: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -264.844719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.844719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.844719 (E_RNA) where: Base-Base interactions energy: -182.412 where: short stacking energy: -71.786 Base-Backbone interact. energy: 1.435 local terms energy: -83.868452 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -15.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -262.948996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.948996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.948996 (E_RNA) where: Base-Base interactions energy: -177.945 where: short stacking energy: -69.579 Base-Backbone interact. energy: -0.385 local terms energy: -84.619164 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -20.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -215.664088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.664088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.664088 (E_RNA) where: Base-Base interactions energy: -133.174 where: short stacking energy: -50.841 Base-Backbone interact. energy: -0.523 local terms energy: -81.967352 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -7.563 tors. eta vs tors. theta energy: -16.792 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: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -216.627346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.627346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.627346 (E_RNA) where: Base-Base interactions energy: -143.057 where: short stacking energy: -58.462 Base-Backbone interact. energy: -0.398 local terms energy: -73.172529 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -18.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -105.256143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.256143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.256143 (E_RNA) where: Base-Base interactions energy: -44.829 where: short stacking energy: -44.829 Base-Backbone interact. energy: 1.304 local terms energy: -61.731654 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -6.018 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: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -137.094203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.094203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.094203 (E_RNA) where: Base-Base interactions energy: -74.687 where: short stacking energy: -34.987 Base-Backbone interact. energy: -0.024 local terms energy: -62.382560 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -11.487 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: -11.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -87.477787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.477787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.477787 (E_RNA) where: Base-Base interactions energy: -26.855 where: short stacking energy: -16.933 Base-Backbone interact. energy: -0.149 local terms energy: -60.473906 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -12.394 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -2.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -96.995530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.995530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.995530 (E_RNA) where: Base-Base interactions energy: -45.985 where: short stacking energy: -20.523 Base-Backbone interact. energy: 0.115 local terms energy: -51.125614 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -11.081 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: 1.570 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: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -283.200892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.200892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.200892 (E_RNA) where: Base-Base interactions energy: -197.688 where: short stacking energy: -76.165 Base-Backbone interact. energy: -0.352 local terms energy: -85.161328 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -18.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -276.441318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.441318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.441318 (E_RNA) where: Base-Base interactions energy: -200.209 where: short stacking energy: -78.340 Base-Backbone interact. energy: 0.769 local terms energy: -77.001713 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -12.693 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -7.369 tors. eta vs tors. theta energy: -17.816 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: 363 Temperature: 1.000000 Total energy: -261.289577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.289577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.289577 (E_RNA) where: Base-Base interactions energy: -186.675 where: short stacking energy: -68.088 Base-Backbone interact. energy: -0.006 local terms energy: -74.608887 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -13.640 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -18.515 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: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -267.945024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.945024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.945024 (E_RNA) where: Base-Base interactions energy: -191.558 where: short stacking energy: -65.127 Base-Backbone interact. energy: 0.330 local terms energy: -76.717475 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -10.230 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -21.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -211.455021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.455021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.455021 (E_RNA) where: Base-Base interactions energy: -141.701 where: short stacking energy: -53.154 Base-Backbone interact. energy: 1.195 local terms energy: -70.949129 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -12.460 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -12.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -214.993698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.993698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.993698 (E_RNA) where: Base-Base interactions energy: -145.575 where: short stacking energy: -60.558 Base-Backbone interact. energy: -0.026 local terms energy: -69.393040 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -13.938 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -15.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -88.585499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.585499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.585499 (E_RNA) where: Base-Base interactions energy: -25.397 where: short stacking energy: -24.944 Base-Backbone interact. energy: -0.137 local terms energy: -63.050878 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -3.110 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: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -92.909796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.909796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.909796 (E_RNA) where: Base-Base interactions energy: -32.350 where: short stacking energy: -32.350 Base-Backbone interact. energy: -0.133 local terms energy: -60.426581 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -14.192 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -5.871 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: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -88.710865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.710865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.710865 (E_RNA) where: Base-Base interactions energy: -31.761 where: short stacking energy: -31.761 Base-Backbone interact. energy: -0.006 local terms energy: -56.943687 where: bonds (distance) C4'-P energy: -11.373 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -5.568 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: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -79.269225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.269225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.269225 (E_RNA) where: Base-Base interactions energy: -25.670 where: short stacking energy: -17.237 Base-Backbone interact. energy: 0.270 local terms energy: -53.868497 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -11.165 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: 4.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -289.957441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.957441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.957441 (E_RNA) where: Base-Base interactions energy: -200.490 where: short stacking energy: -73.407 Base-Backbone interact. energy: -0.462 local terms energy: -89.006004 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -20.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -280.389638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.389638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.389638 (E_RNA) where: Base-Base interactions energy: -203.708 where: short stacking energy: -74.503 Base-Backbone interact. energy: 1.104 local terms energy: -77.785391 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -17.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -272.111399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.111399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.111399 (E_RNA) where: Base-Base interactions energy: -186.559 where: short stacking energy: -69.765 Base-Backbone interact. energy: 0.012 local terms energy: -85.564648 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -21.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -269.201149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.201149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.201149 (E_RNA) where: Base-Base interactions energy: -184.902 where: short stacking energy: -69.289 Base-Backbone interact. energy: -0.033 local terms energy: -84.266078 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -18.586 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: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -231.905693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.905693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.905693 (E_RNA) where: Base-Base interactions energy: -152.667 where: short stacking energy: -56.924 Base-Backbone interact. energy: -0.005 local terms energy: -79.233022 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -14.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -221.368897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.368897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.368897 (E_RNA) where: Base-Base interactions energy: -157.434 where: short stacking energy: -60.288 Base-Backbone interact. energy: -0.257 local terms energy: -63.677131 where: bonds (distance) C4'-P energy: -9.556 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -13.924 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: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -99.058400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.058400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.058400 (E_RNA) where: Base-Base interactions energy: -48.094 where: short stacking energy: -24.539 Base-Backbone interact. energy: 1.283 local terms energy: -52.247513 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -14.840 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -4.006 tors. eta vs tors. theta energy: 2.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -115.538680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.538680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.538680 (E_RNA) where: Base-Base interactions energy: -55.371 where: short stacking energy: -30.681 Base-Backbone interact. energy: -0.222 local terms energy: -59.946082 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -7.151 tors. eta vs tors. theta energy: -5.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -147.899819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.899819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.899819 (E_RNA) where: Base-Base interactions energy: -81.309 where: short stacking energy: -44.321 Base-Backbone interact. energy: 0.003 local terms energy: -66.593808 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -8.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -83.479606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.479606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.479606 (E_RNA) where: Base-Base interactions energy: -35.684 where: short stacking energy: -21.885 Base-Backbone interact. energy: -0.237 local terms energy: -47.558938 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -10.762 flat angles P-C4'-P energy: -4.435 tors. eta vs tors. theta energy: -1.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -283.467360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.467360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.467360 (E_RNA) where: Base-Base interactions energy: -197.355 where: short stacking energy: -70.947 Base-Backbone interact. energy: -1.088 local terms energy: -85.024679 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -17.032 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: 365 Temperature: 0.950000 Total energy: -270.671838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.671838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.671838 (E_RNA) where: Base-Base interactions energy: -184.520 where: short stacking energy: -71.264 Base-Backbone interact. energy: 0.872 local terms energy: -87.024227 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -18.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -266.106007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.106007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.106007 (E_RNA) where: Base-Base interactions energy: -175.955 where: short stacking energy: -62.874 Base-Backbone interact. energy: -0.254 local terms energy: -89.896408 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -17.056 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: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -271.035548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.035548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.035548 (E_RNA) where: Base-Base interactions energy: -186.066 where: short stacking energy: -71.296 Base-Backbone interact. energy: -0.249 local terms energy: -84.720547 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -13.553 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: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -204.447692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.447692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.447692 (E_RNA) where: Base-Base interactions energy: -134.630 where: short stacking energy: -57.260 Base-Backbone interact. energy: -0.135 local terms energy: -69.682524 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -4.700 tors. eta vs tors. theta energy: -15.672 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: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -217.911708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.911708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.911708 (E_RNA) where: Base-Base interactions energy: -147.055 where: short stacking energy: -53.064 Base-Backbone interact. energy: -1.345 local terms energy: -69.511355 where: bonds (distance) C4'-P energy: -9.413 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -14.533 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -17.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -107.355624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.355624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.355624 (E_RNA) where: Base-Base interactions energy: -52.859 where: short stacking energy: -27.316 Base-Backbone interact. energy: 0.164 local terms energy: -54.660345 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -12.658 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -0.129 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: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -114.731098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.731098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.731098 (E_RNA) where: Base-Base interactions energy: -54.226 where: short stacking energy: -30.257 Base-Backbone interact. energy: -0.484 local terms energy: -60.021368 where: bonds (distance) C4'-P energy: -12.549 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -6.765 tors. eta vs tors. theta energy: -5.605 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: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -95.055833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.055833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.055833 (E_RNA) where: Base-Base interactions energy: -35.753 where: short stacking energy: -20.139 Base-Backbone interact. energy: -0.245 local terms energy: -59.058060 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: -2.290 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: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -81.094499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.094499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.094499 (E_RNA) where: Base-Base interactions energy: -30.118 where: short stacking energy: -27.025 Base-Backbone interact. energy: -1.362 local terms energy: -49.615015 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -7.262 tors. eta vs tors. theta energy: -0.482 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: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -267.427004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.427004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.427004 (E_RNA) where: Base-Base interactions energy: -192.271 where: short stacking energy: -50.716 Base-Backbone interact. energy: -0.255 local terms energy: -74.901201 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -13.386 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -18.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -276.321353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.321353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.321353 (E_RNA) where: Base-Base interactions energy: -193.253 where: short stacking energy: -69.801 Base-Backbone interact. energy: -0.295 local terms energy: -82.772415 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -14.421 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: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -268.093101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.093101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.093101 (E_RNA) where: Base-Base interactions energy: -188.752 where: short stacking energy: -70.547 Base-Backbone interact. energy: -0.016 local terms energy: -79.324824 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -17.365 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: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -265.522500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.522500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.522500 (E_RNA) where: Base-Base interactions energy: -181.299 where: short stacking energy: -74.692 Base-Backbone interact. energy: -0.823 local terms energy: -83.400313 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -20.504 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: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -215.511484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.511484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.511484 (E_RNA) where: Base-Base interactions energy: -147.304 where: short stacking energy: -56.022 Base-Backbone interact. energy: -0.078 local terms energy: -68.129154 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -11.990 flat angles P-C4'-P energy: -5.840 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: 6, replica: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -219.193346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.193346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.193346 (E_RNA) where: Base-Base interactions energy: -142.414 where: short stacking energy: -59.581 Base-Backbone interact. energy: -0.757 local terms energy: -76.022383 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -16.949 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: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -92.580848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.580848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.580848 (E_RNA) where: Base-Base interactions energy: -31.350 where: short stacking energy: -26.084 Base-Backbone interact. energy: 1.572 local terms energy: -62.803276 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -5.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -106.700449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.700449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.700449 (E_RNA) where: Base-Base interactions energy: -47.489 where: short stacking energy: -29.410 Base-Backbone interact. energy: -1.058 local terms energy: -58.153179 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -9.146 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -2.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -97.593705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.593705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.593705 (E_RNA) where: Base-Base interactions energy: -49.956 where: short stacking energy: -32.252 Base-Backbone interact. energy: -0.268 local terms energy: -47.370136 where: bonds (distance) C4'-P energy: -10.869 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -1.888 tors. eta vs tors. theta energy: -2.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -98.916569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.916569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.916569 (E_RNA) where: Base-Base interactions energy: -48.742 where: short stacking energy: -23.452 Base-Backbone interact. energy: -0.180 local terms energy: -49.994041 where: bonds (distance) C4'-P energy: -12.314 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -6.600 tors. eta vs tors. theta energy: -0.784 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: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -275.414179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.414179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.414179 (E_RNA) where: Base-Base interactions energy: -191.058 where: short stacking energy: -66.433 Base-Backbone interact. energy: -0.525 local terms energy: -83.831078 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -16.273 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: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -272.479901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.479901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.479901 (E_RNA) where: Base-Base interactions energy: -195.881 where: short stacking energy: -72.660 Base-Backbone interact. energy: 1.003 local terms energy: -77.601527 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: -21.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -271.884965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.884965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.884965 (E_RNA) where: Base-Base interactions energy: -188.679 where: short stacking energy: -77.069 Base-Backbone interact. energy: -1.108 local terms energy: -82.097982 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -21.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -261.809972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.809972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.809972 (E_RNA) where: Base-Base interactions energy: -178.770 where: short stacking energy: -65.963 Base-Backbone interact. energy: -1.233 local terms energy: -81.807574 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -15.031 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: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -212.093382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.093382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.093382 (E_RNA) where: Base-Base interactions energy: -134.663 where: short stacking energy: -55.993 Base-Backbone interact. energy: -0.301 local terms energy: -77.130026 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -16.405 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: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -215.364295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.364295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.364295 (E_RNA) where: Base-Base interactions energy: -142.432 where: short stacking energy: -48.175 Base-Backbone interact. energy: 1.444 local terms energy: -74.377041 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -3.945 tors. eta vs tors. theta energy: -20.197 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: 367 Temperature: 1.200000 Total energy: -96.792002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.792002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.792002 (E_RNA) where: Base-Base interactions energy: -35.379 where: short stacking energy: -35.379 Base-Backbone interact. energy: -0.064 local terms energy: -61.348633 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -15.050 flat angles P-C4'-P energy: -6.105 tors. eta vs tors. theta energy: -5.508 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: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -91.944349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.944349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.944349 (E_RNA) where: Base-Base interactions energy: -32.912 where: short stacking energy: -27.043 Base-Backbone interact. energy: -0.064 local terms energy: -58.968267 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -13.329 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -5.047 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: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -98.928784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.928784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.928784 (E_RNA) where: Base-Base interactions energy: -38.340 where: short stacking energy: -14.059 Base-Backbone interact. energy: -0.170 local terms energy: -60.419102 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -0.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -86.965758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.965758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.965758 (E_RNA) where: Base-Base interactions energy: -33.623 where: short stacking energy: -33.623 Base-Backbone interact. energy: -0.067 local terms energy: -53.274942 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -10.907 flat angles P-C4'-P energy: -2.735 tors. eta vs tors. theta energy: -5.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -289.965886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.965886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.965886 (E_RNA) where: Base-Base interactions energy: -198.477 where: short stacking energy: -73.696 Base-Backbone interact. energy: -0.432 local terms energy: -91.056928 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -19.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -269.012726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.012726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.012726 (E_RNA) where: Base-Base interactions energy: -192.082 where: short stacking energy: -75.828 Base-Backbone interact. energy: -0.139 local terms energy: -76.792448 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -12.552 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -19.841 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: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -268.067628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.067628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.067628 (E_RNA) where: Base-Base interactions energy: -191.817 where: short stacking energy: -72.460 Base-Backbone interact. energy: -0.018 local terms energy: -76.232565 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -13.777 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: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -264.699882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.699882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.699882 (E_RNA) where: Base-Base interactions energy: -184.165 where: short stacking energy: -76.996 Base-Backbone interact. energy: -0.009 local terms energy: -80.526807 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -20.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -215.001009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.001009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.001009 (E_RNA) where: Base-Base interactions energy: -135.736 where: short stacking energy: -54.892 Base-Backbone interact. energy: -0.605 local terms energy: -78.660270 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -18.094 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: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -214.252770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.252770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.252770 (E_RNA) where: Base-Base interactions energy: -138.279 where: short stacking energy: -57.581 Base-Backbone interact. energy: 0.796 local terms energy: -76.769605 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -18.368 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: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -99.448524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.448524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.448524 (E_RNA) where: Base-Base interactions energy: -36.663 where: short stacking energy: -29.390 Base-Backbone interact. energy: -0.196 local terms energy: -62.589828 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -1.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -94.929457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.929457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.929457 (E_RNA) where: Base-Base interactions energy: -41.912 where: short stacking energy: -35.146 Base-Backbone interact. energy: -0.127 local terms energy: -52.889919 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -9.498 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -2.759 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: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -86.769138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.769138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.769138 (E_RNA) where: Base-Base interactions energy: -30.532 where: short stacking energy: -30.532 Base-Backbone interact. energy: 2.298 local terms energy: -58.535835 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -13.452 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -4.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -94.023748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.023748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.023748 (E_RNA) where: Base-Base interactions energy: -40.113 where: short stacking energy: -23.955 Base-Backbone interact. energy: -0.038 local terms energy: -53.873272 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -4.921 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: 1, replica: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -279.309265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.309265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.309265 (E_RNA) where: Base-Base interactions energy: -194.103 where: short stacking energy: -59.885 Base-Backbone interact. energy: 0.313 local terms energy: -85.519387 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -18.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -275.313505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.313505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.313505 (E_RNA) where: Base-Base interactions energy: -188.050 where: short stacking energy: -71.600 Base-Backbone interact. energy: 0.770 local terms energy: -88.032979 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -19.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -255.396270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.396270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.396270 (E_RNA) where: Base-Base interactions energy: -175.387 where: short stacking energy: -69.284 Base-Backbone interact. energy: 2.162 local terms energy: -82.170494 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -14.602 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -11.178 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: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -257.619356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.619356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.619356 (E_RNA) where: Base-Base interactions energy: -176.136 where: short stacking energy: -72.037 Base-Backbone interact. energy: -0.137 local terms energy: -81.347043 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -16.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -213.844044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.844044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.844044 (E_RNA) where: Base-Base interactions energy: -139.206 where: short stacking energy: -42.242 Base-Backbone interact. energy: -0.124 local terms energy: -74.514191 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -15.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -201.593119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.593119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.593119 (E_RNA) where: Base-Base interactions energy: -138.903 where: short stacking energy: -54.136 Base-Backbone interact. energy: -0.029 local terms energy: -62.660738 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -8.177 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -6.816 tors. eta vs tors. theta energy: -11.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -97.539767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.539767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.539767 (E_RNA) where: Base-Base interactions energy: -41.247 where: short stacking energy: -23.510 Base-Backbone interact. energy: 1.083 local terms energy: -57.375774 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -11.250 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -1.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -94.684766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.684766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.684766 (E_RNA) where: Base-Base interactions energy: -42.373 where: short stacking energy: -28.725 Base-Backbone interact. energy: -0.080 local terms energy: -52.231848 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -13.760 flat angles C4'-P-C4' energy: -13.240 flat angles P-C4'-P energy: -7.306 tors. eta vs tors. theta energy: -4.435 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: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -87.511185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.511185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.511185 (E_RNA) where: Base-Base interactions energy: -33.487 where: short stacking energy: -32.107 Base-Backbone interact. energy: -0.805 local terms energy: -53.218798 where: bonds (distance) C4'-P energy: -6.153 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -3.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -78.946699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.946699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.946699 (E_RNA) where: Base-Base interactions energy: -31.608 where: short stacking energy: -14.557 Base-Backbone interact. energy: -0.220 local terms energy: -47.118736 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -12.846 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: 5.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -276.510875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.510875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.510875 (E_RNA) where: Base-Base interactions energy: -194.453 where: short stacking energy: -73.764 Base-Backbone interact. energy: -0.085 local terms energy: -81.972633 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -19.688 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: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -280.980359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.980359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.980359 (E_RNA) where: Base-Base interactions energy: -205.158 where: short stacking energy: -76.532 Base-Backbone interact. energy: -0.440 local terms energy: -75.381962 where: bonds (distance) C4'-P energy: -12.560 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -6.855 tors. eta vs tors. theta energy: -19.562 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: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -254.993829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.993829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.993829 (E_RNA) where: Base-Base interactions energy: -183.918 where: short stacking energy: -66.674 Base-Backbone interact. energy: -0.279 local terms energy: -70.797006 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -7.068 tors. eta vs tors. theta energy: -16.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -268.058416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.058416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.058416 (E_RNA) where: Base-Base interactions energy: -189.459 where: short stacking energy: -79.993 Base-Backbone interact. energy: -0.009 local terms energy: -78.590627 where: bonds (distance) C4'-P energy: -12.594 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -19.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -215.468757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.468757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.468757 (E_RNA) where: Base-Base interactions energy: -135.945 where: short stacking energy: -49.008 Base-Backbone interact. energy: -0.370 local terms energy: -79.153753 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -16.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -211.455544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.455544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.455544 (E_RNA) where: Base-Base interactions energy: -141.043 where: short stacking energy: -41.471 Base-Backbone interact. energy: 0.014 local terms energy: -70.426628 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -13.389 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: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -102.413852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.413852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.413852 (E_RNA) where: Base-Base interactions energy: -38.161 where: short stacking energy: -34.757 Base-Backbone interact. energy: -0.288 local terms energy: -63.964042 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: 0.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -89.791733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.791733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.791733 (E_RNA) where: Base-Base interactions energy: -43.021 where: short stacking energy: -18.791 Base-Backbone interact. energy: -0.258 local terms energy: -46.512591 where: bonds (distance) C4'-P energy: -11.929 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -6.846 tors. eta vs tors. theta energy: 5.026 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: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -90.817860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.817860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.817860 (E_RNA) where: Base-Base interactions energy: -33.554 where: short stacking energy: -17.609 Base-Backbone interact. energy: -0.314 local terms energy: -56.949342 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -6.107 tors. eta vs tors. theta energy: -4.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -87.083589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.083589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.083589 (E_RNA) where: Base-Base interactions energy: -27.515 where: short stacking energy: -20.457 Base-Backbone interact. energy: -0.355 local terms energy: -59.213539 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: -2.341 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: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -277.224663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.224663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.224663 (E_RNA) where: Base-Base interactions energy: -194.059 where: short stacking energy: -78.968 Base-Backbone interact. energy: -0.828 local terms energy: -82.337040 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -15.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -268.524306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.524306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.524306 (E_RNA) where: Base-Base interactions energy: -185.450 where: short stacking energy: -60.056 Base-Backbone interact. energy: -0.630 local terms energy: -82.444890 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -16.786 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: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -266.255748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.255748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.255748 (E_RNA) where: Base-Base interactions energy: -186.479 where: short stacking energy: -63.914 Base-Backbone interact. energy: -0.359 local terms energy: -79.417863 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -15.309 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: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -226.547420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.547420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.547420 (E_RNA) where: Base-Base interactions energy: -141.231 where: short stacking energy: -55.603 Base-Backbone interact. energy: -0.003 local terms energy: -85.312577 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -18.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -255.368220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.368220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.368220 (E_RNA) where: Base-Base interactions energy: -183.666 where: short stacking energy: -71.218 Base-Backbone interact. energy: -0.012 local terms energy: -71.690351 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -9.936 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -16.501 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: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -217.954372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.954372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.954372 (E_RNA) where: Base-Base interactions energy: -146.929 where: short stacking energy: -49.073 Base-Backbone interact. energy: -0.177 local terms energy: -70.848357 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -13.706 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -14.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -87.204044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.204044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.204044 (E_RNA) where: Base-Base interactions energy: -31.979 where: short stacking energy: -31.979 Base-Backbone interact. energy: -0.170 local terms energy: -55.055329 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -11.664 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: 3.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -96.668420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.668420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.668420 (E_RNA) where: Base-Base interactions energy: -33.982 where: short stacking energy: -33.198 Base-Backbone interact. energy: -0.194 local terms energy: -62.492626 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -13.437 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -6.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -83.821112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.821112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.821112 (E_RNA) where: Base-Base interactions energy: -29.837 where: short stacking energy: -16.510 Base-Backbone interact. energy: -0.259 local terms energy: -53.725356 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: 2.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -80.603396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.603396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.603396 (E_RNA) where: Base-Base interactions energy: -30.383 where: short stacking energy: -20.661 Base-Backbone interact. energy: -0.120 local terms energy: -50.100264 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -11.241 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -3.146 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: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -269.777534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.777534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.777534 (E_RNA) where: Base-Base interactions energy: -188.917 where: short stacking energy: -64.601 Base-Backbone interact. energy: -0.673 local terms energy: -80.187173 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -15.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -276.381149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.381149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.381149 (E_RNA) where: Base-Base interactions energy: -190.472 where: short stacking energy: -75.778 Base-Backbone interact. energy: -0.002 local terms energy: -85.907182 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -18.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -239.223439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.223439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.223439 (E_RNA) where: Base-Base interactions energy: -148.524 where: short stacking energy: -75.245 Base-Backbone interact. energy: -0.115 local terms energy: -90.584451 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -15.010 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: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -260.548508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.548508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.548508 (E_RNA) where: Base-Base interactions energy: -181.025 where: short stacking energy: -65.606 Base-Backbone interact. energy: -0.449 local terms energy: -79.074756 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -12.712 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -18.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -213.625827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.625827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.625827 (E_RNA) where: Base-Base interactions energy: -143.791 where: short stacking energy: -55.056 Base-Backbone interact. energy: -1.382 local terms energy: -68.452507 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -10.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -214.456625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.456625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.456625 (E_RNA) where: Base-Base interactions energy: -138.599 where: short stacking energy: -50.226 Base-Backbone interact. energy: -0.532 local terms energy: -75.326304 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -12.903 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -11.635 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: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -95.536324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.536324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.536324 (E_RNA) where: Base-Base interactions energy: -36.198 where: short stacking energy: -20.889 Base-Backbone interact. energy: -0.936 local terms energy: -58.401902 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -13.136 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -0.994 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: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -90.718830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.718830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.718830 (E_RNA) where: Base-Base interactions energy: -48.936 where: short stacking energy: -26.502 Base-Backbone interact. energy: 0.810 local terms energy: -42.593202 where: bonds (distance) C4'-P energy: -9.415 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -12.067 flat angles P-C4'-P energy: -6.332 tors. eta vs tors. theta energy: 3.367 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: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -92.147145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.147145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.147145 (E_RNA) where: Base-Base interactions energy: -40.923 where: short stacking energy: -27.484 Base-Backbone interact. energy: 3.402 local terms energy: -54.625746 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -7.603 tors. eta vs tors. theta energy: -1.056 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: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -81.742767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.742767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.742767 (E_RNA) where: Base-Base interactions energy: -24.799 where: short stacking energy: -10.868 Base-Backbone interact. energy: -0.201 local terms energy: -56.743324 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -11.920 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: 1.433 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: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -255.549862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.549862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.549862 (E_RNA) where: Base-Base interactions energy: -181.183 where: short stacking energy: -55.734 Base-Backbone interact. energy: -0.405 local terms energy: -73.961341 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -13.613 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -13.226 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: 373 Temperature: 0.950000 Total energy: -263.442236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.442236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.442236 (E_RNA) where: Base-Base interactions energy: -186.895 where: short stacking energy: -73.845 Base-Backbone interact. energy: -0.067 local terms energy: -76.480154 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -15.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -241.028305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.028305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.028305 (E_RNA) where: Base-Base interactions energy: -159.646 where: short stacking energy: -60.004 Base-Backbone interact. energy: 0.478 local terms energy: -81.860164 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -17.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -235.945942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.945942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.945942 (E_RNA) where: Base-Base interactions energy: -172.238 where: short stacking energy: -44.689 Base-Backbone interact. energy: 0.074 local terms energy: -63.781434 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -8.317 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: -15.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -245.030530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.030530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.030530 (E_RNA) where: Base-Base interactions energy: -177.843 where: short stacking energy: -59.004 Base-Backbone interact. energy: -0.306 local terms energy: -66.881168 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -10.371 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -12.762 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: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -196.267374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.267374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.267374 (E_RNA) where: Base-Base interactions energy: -122.227 where: short stacking energy: -56.494 Base-Backbone interact. energy: -0.054 local terms energy: -73.986551 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -14.321 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -16.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -95.648439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.648439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.648439 (E_RNA) where: Base-Base interactions energy: -42.106 where: short stacking energy: -19.132 Base-Backbone interact. energy: -0.620 local terms energy: -52.922403 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -13.310 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -0.644 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: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -86.871380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.871380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.871380 (E_RNA) where: Base-Base interactions energy: -23.935 where: short stacking energy: -23.935 Base-Backbone interact. energy: -0.150 local terms energy: -62.786212 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -1.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -96.191101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.191101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.191101 (E_RNA) where: Base-Base interactions energy: -35.237 where: short stacking energy: -27.664 Base-Backbone interact. energy: -0.337 local terms energy: -60.616967 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -15.025 flat angles P-C4'-P energy: -8.036 tors. eta vs tors. theta energy: -3.242 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: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -97.075506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.075506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.075506 (E_RNA) where: Base-Base interactions energy: -34.415 where: short stacking energy: -26.772 Base-Backbone interact. energy: -0.369 local terms energy: -62.292175 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -10.544 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -9.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -273.279140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.279140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.279140 (E_RNA) where: Base-Base interactions energy: -197.242 where: short stacking energy: -68.735 Base-Backbone interact. energy: -0.023 local terms energy: -76.014394 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -13.601 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -15.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -265.609247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.609247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.609247 (E_RNA) where: Base-Base interactions energy: -184.283 where: short stacking energy: -69.576 Base-Backbone interact. energy: -0.516 local terms energy: -80.810008 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -8.623 tors. eta vs tors. theta energy: -17.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -248.884878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.884878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.884878 (E_RNA) where: Base-Base interactions energy: -158.952 where: short stacking energy: -65.937 Base-Backbone interact. energy: -0.903 local terms energy: -89.030793 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -20.498 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: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -267.112268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.112268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.112268 (E_RNA) where: Base-Base interactions energy: -204.243 where: short stacking energy: -70.834 Base-Backbone interact. energy: 2.070 local terms energy: -64.939948 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -12.390 flat angles C4'-P-C4' energy: -12.475 flat angles P-C4'-P energy: -10.121 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: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -217.003489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.003489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.003489 (E_RNA) where: Base-Base interactions energy: -136.325 where: short stacking energy: -52.954 Base-Backbone interact. energy: -0.119 local terms energy: -80.559608 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -16.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -187.458042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.458042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.458042 (E_RNA) where: Base-Base interactions energy: -121.016 where: short stacking energy: -46.406 Base-Backbone interact. energy: 0.232 local terms energy: -66.674313 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -3.175 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: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -102.270213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.270213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.270213 (E_RNA) where: Base-Base interactions energy: -44.227 where: short stacking energy: -32.303 Base-Backbone interact. energy: 0.445 local terms energy: -58.488031 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -13.942 flat angles C4'-P-C4' energy: -13.571 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -4.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -107.979098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.979098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.979098 (E_RNA) where: Base-Base interactions energy: -52.940 where: short stacking energy: -35.592 Base-Backbone interact. energy: -0.155 local terms energy: -54.884709 where: bonds (distance) C4'-P energy: -13.169 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -10.031 flat angles P-C4'-P energy: -7.070 tors. eta vs tors. theta energy: -6.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -83.645537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.645537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.645537 (E_RNA) where: Base-Base interactions energy: -26.812 where: short stacking energy: -24.696 Base-Backbone interact. energy: -0.144 local terms energy: -56.689720 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -14.055 flat angles C4'-P-C4' energy: -13.554 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -3.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -112.258841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.258841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.258841 (E_RNA) where: Base-Base interactions energy: -55.271 where: short stacking energy: -35.714 Base-Backbone interact. energy: -0.280 local terms energy: -56.707653 where: bonds (distance) C4'-P energy: -12.685 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -4.218 flat angles P-C4'-P energy: -12.188 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: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -281.878884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.878884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.878884 (E_RNA) where: Base-Base interactions energy: -193.523 where: short stacking energy: -79.085 Base-Backbone interact. energy: -0.722 local terms energy: -87.633426 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -20.203 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: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -267.138155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.138155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.138155 (E_RNA) where: Base-Base interactions energy: -180.698 where: short stacking energy: -70.944 Base-Backbone interact. energy: -0.279 local terms energy: -86.161407 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -22.689 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: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -234.969975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.969975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.969975 (E_RNA) where: Base-Base interactions energy: -156.387 where: short stacking energy: -54.711 Base-Backbone interact. energy: -0.116 local terms energy: -78.467274 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -18.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -272.157082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.157082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.157082 (E_RNA) where: Base-Base interactions energy: -189.620 where: short stacking energy: -61.648 Base-Backbone interact. energy: -1.065 local terms energy: -81.472954 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -19.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -206.320875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.320875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.320875 (E_RNA) where: Base-Base interactions energy: -129.905 where: short stacking energy: -53.335 Base-Backbone interact. energy: -0.252 local terms energy: -76.163240 where: bonds (distance) C4'-P energy: -12.651 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -15.839 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: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -205.928848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.928848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.928848 (E_RNA) where: Base-Base interactions energy: -124.862 where: short stacking energy: -60.739 Base-Backbone interact. energy: -0.225 local terms energy: -80.842175 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -17.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -120.421469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.421469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.421469 (E_RNA) where: Base-Base interactions energy: -63.332 where: short stacking energy: -28.600 Base-Backbone interact. energy: 1.585 local terms energy: -58.674399 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -13.369 flat angles C4'-P-C4' energy: -14.352 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -1.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -89.035873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.035873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.035873 (E_RNA) where: Base-Base interactions energy: -31.829 where: short stacking energy: -21.316 Base-Backbone interact. energy: -0.369 local terms energy: -56.837581 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -13.513 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: 0.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -96.831289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.831289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.831289 (E_RNA) where: Base-Base interactions energy: -41.026 where: short stacking energy: -35.961 Base-Backbone interact. energy: -0.901 local terms energy: -54.904693 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -14.305 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -1.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -83.164829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.164829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.164829 (E_RNA) where: Base-Base interactions energy: -23.950 where: short stacking energy: -13.787 Base-Backbone interact. energy: -0.168 local terms energy: -59.047605 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -13.759 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: 1.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -269.942794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.942794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.942794 (E_RNA) where: Base-Base interactions energy: -187.340 where: short stacking energy: -67.418 Base-Backbone interact. energy: -0.146 local terms energy: -82.456422 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -18.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -266.070204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.070204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.070204 (E_RNA) where: Base-Base interactions energy: -190.224 where: short stacking energy: -70.936 Base-Backbone interact. energy: -0.009 local terms energy: -75.837611 where: bonds (distance) C4'-P energy: -10.031 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -16.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -264.472425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.472425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.472425 (E_RNA) where: Base-Base interactions energy: -181.221 where: short stacking energy: -67.053 Base-Backbone interact. energy: -0.496 local terms energy: -82.756211 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -15.314 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: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -227.292692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.292692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.292692 (E_RNA) where: Base-Base interactions energy: -153.847 where: short stacking energy: -62.238 Base-Backbone interact. energy: -1.093 local terms energy: -72.352690 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -11.286 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -18.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -223.045502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.045502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.045502 (E_RNA) where: Base-Base interactions energy: -141.487 where: short stacking energy: -56.197 Base-Backbone interact. energy: -0.081 local terms energy: -81.477482 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -20.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -210.807062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.807062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.807062 (E_RNA) where: Base-Base interactions energy: -141.630 where: short stacking energy: -52.754 Base-Backbone interact. energy: -0.558 local terms energy: -68.618434 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -14.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -113.845799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.845799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.845799 (E_RNA) where: Base-Base interactions energy: -65.562 where: short stacking energy: -31.746 Base-Backbone interact. energy: 0.535 local terms energy: -48.818809 where: bonds (distance) C4'-P energy: -6.103 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -13.683 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -4.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -114.598204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.598204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.598204 (E_RNA) where: Base-Base interactions energy: -66.161 where: short stacking energy: -28.711 Base-Backbone interact. energy: -0.789 local terms energy: -47.649039 where: bonds (distance) C4'-P energy: -11.456 bonds (distance) P-C4' energy: -12.343 flat angles C4'-P-C4' energy: -11.966 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: -4.202 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: 376 Temperature: 1.300000 Total energy: -86.039244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.039244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.039244 (E_RNA) where: Base-Base interactions energy: -36.532 where: short stacking energy: -23.607 Base-Backbone interact. energy: -0.088 local terms energy: -49.419147 where: bonds (distance) C4'-P energy: -8.682 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -12.137 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -3.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -101.565370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.565370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.565370 (E_RNA) where: Base-Base interactions energy: -40.166 where: short stacking energy: -23.262 Base-Backbone interact. energy: -0.149 local terms energy: -61.250597 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -12.708 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -4.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -268.184090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.184090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.184090 (E_RNA) where: Base-Base interactions energy: -190.450 where: short stacking energy: -65.893 Base-Backbone interact. energy: -0.171 local terms energy: -77.563223 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -7.348 tors. eta vs tors. theta energy: -20.010 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: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -273.488068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.488068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.488068 (E_RNA) where: Base-Base interactions energy: -195.131 where: short stacking energy: -70.624 Base-Backbone interact. energy: -0.506 local terms energy: -77.851000 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -11.211 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -19.352 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: 3, replica: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -257.566255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.566255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.566255 (E_RNA) where: Base-Base interactions energy: -170.936 where: short stacking energy: -71.119 Base-Backbone interact. energy: -0.459 local terms energy: -86.171565 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -7.220 tors. eta vs tors. theta energy: -21.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -231.422020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.422020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.422020 (E_RNA) where: Base-Base interactions energy: -156.321 where: short stacking energy: -64.314 Base-Backbone interact. energy: -0.873 local terms energy: -74.227877 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -13.432 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -19.009 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: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -232.852507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.852507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.852507 (E_RNA) where: Base-Base interactions energy: -149.546 where: short stacking energy: -63.218 Base-Backbone interact. energy: -1.244 local terms energy: -82.062402 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -17.401 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -20.975 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: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -218.647775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.647775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.647775 (E_RNA) where: Base-Base interactions energy: -140.585 where: short stacking energy: -53.921 Base-Backbone interact. energy: -0.356 local terms energy: -77.706130 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -2.972 tors. eta vs tors. theta energy: -16.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -113.530637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.530637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.530637 (E_RNA) where: Base-Base interactions energy: -52.875 where: short stacking energy: -22.213 Base-Backbone interact. energy: -0.072 local terms energy: -60.584148 where: bonds (distance) C4'-P energy: -13.670 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -3.321 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: 377 Temperature: 1.250000 Total energy: -107.235580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.235580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.235580 (E_RNA) where: Base-Base interactions energy: -56.158 where: short stacking energy: -28.470 Base-Backbone interact. energy: -0.222 local terms energy: -50.854906 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: 0.300 tors. eta vs tors. theta energy: -3.010 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: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -95.734093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.734093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.734093 (E_RNA) where: Base-Base interactions energy: -36.364 where: short stacking energy: -25.090 Base-Backbone interact. energy: -0.596 local terms energy: -58.773650 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: 1.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -83.119181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.119181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.119181 (E_RNA) where: Base-Base interactions energy: -22.113 where: short stacking energy: -18.024 Base-Backbone interact. energy: -0.786 local terms energy: -60.220262 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -3.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -279.381001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.381001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.381001 (E_RNA) where: Base-Base interactions energy: -192.658 where: short stacking energy: -78.962 Base-Backbone interact. energy: -0.614 local terms energy: -86.108573 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -13.842 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -23.497 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: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -268.127726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.127726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.127726 (E_RNA) where: Base-Base interactions energy: -184.493 where: short stacking energy: -68.845 Base-Backbone interact. energy: -0.538 local terms energy: -83.096955 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -14.766 flat angles P-C4'-P energy: -13.649 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: 3, replica: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -243.560650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.560650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.560650 (E_RNA) where: Base-Base interactions energy: -163.115 where: short stacking energy: -63.353 Base-Backbone interact. energy: -0.281 local terms energy: -80.165259 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -10.111 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: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -252.287832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.287832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.287832 (E_RNA) where: Base-Base interactions energy: -164.261 where: short stacking energy: -69.807 Base-Backbone interact. energy: -0.579 local terms energy: -87.447244 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -22.064 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: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -218.525607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.525607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.525607 (E_RNA) where: Base-Base interactions energy: -146.331 where: short stacking energy: -55.246 Base-Backbone interact. energy: -0.020 local terms energy: -72.174844 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -13.684 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -18.172 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: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -215.058439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.058439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.058439 (E_RNA) where: Base-Base interactions energy: -139.987 where: short stacking energy: -63.243 Base-Backbone interact. energy: -1.108 local terms energy: -73.964204 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: -14.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -106.762589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.762589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.762589 (E_RNA) where: Base-Base interactions energy: -39.010 where: short stacking energy: -31.149 Base-Backbone interact. energy: -1.246 local terms energy: -66.506891 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -15.016 flat angles C4'-P-C4' energy: -13.386 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -5.683 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: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -90.908576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.908576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.908576 (E_RNA) where: Base-Base interactions energy: -29.756 where: short stacking energy: -16.926 Base-Backbone interact. energy: -0.238 local terms energy: -60.915192 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: 2.918 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: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -85.211984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.211984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.211984 (E_RNA) where: Base-Base interactions energy: -36.321 where: short stacking energy: -11.721 Base-Backbone interact. energy: -0.292 local terms energy: -48.599487 where: bonds (distance) C4'-P energy: -13.649 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -11.453 flat angles P-C4'-P energy: -8.038 tors. eta vs tors. theta energy: 0.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -87.970644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.970644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.970644 (E_RNA) where: Base-Base interactions energy: -45.921 where: short stacking energy: -26.021 Base-Backbone interact. energy: 1.712 local terms energy: -43.761224 where: bonds (distance) C4'-P energy: -9.683 bonds (distance) P-C4' energy: -12.424 flat angles C4'-P-C4' energy: -13.706 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: 1.694 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: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -277.177637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.177637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.177637 (E_RNA) where: Base-Base interactions energy: -191.631 where: short stacking energy: -77.704 Base-Backbone interact. energy: 1.166 local terms energy: -86.712528 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -16.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -258.114712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.114712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.114712 (E_RNA) where: Base-Base interactions energy: -176.563 where: short stacking energy: -65.602 Base-Backbone interact. energy: -0.213 local terms energy: -81.338605 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -18.361 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: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -272.770610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.770610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.770610 (E_RNA) where: Base-Base interactions energy: -192.011 where: short stacking energy: -74.787 Base-Backbone interact. energy: 0.521 local terms energy: -81.280376 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -18.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -227.946832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.946832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.946832 (E_RNA) where: Base-Base interactions energy: -148.483 where: short stacking energy: -59.289 Base-Backbone interact. energy: -0.666 local terms energy: -78.798110 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -14.765 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: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -215.589080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.589080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.589080 (E_RNA) where: Base-Base interactions energy: -141.335 where: short stacking energy: -57.664 Base-Backbone interact. energy: 0.211 local terms energy: -74.465086 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -14.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -220.466236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.466236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.466236 (E_RNA) where: Base-Base interactions energy: -150.521 where: short stacking energy: -62.757 Base-Backbone interact. energy: -0.121 local terms energy: -69.823781 where: bonds (distance) C4'-P energy: -12.032 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -17.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -119.804589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.804589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.804589 (E_RNA) where: Base-Base interactions energy: -61.674 where: short stacking energy: -27.799 Base-Backbone interact. energy: -0.196 local terms energy: -57.934797 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -7.191 tors. eta vs tors. theta energy: -4.249 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: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -92.742144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.742144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.742144 (E_RNA) where: Base-Base interactions energy: -32.883 where: short stacking energy: -27.057 Base-Backbone interact. energy: -1.024 local terms energy: -58.834731 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -0.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -87.870323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.870323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.870323 (E_RNA) where: Base-Base interactions energy: -32.480 where: short stacking energy: -17.639 Base-Backbone interact. energy: -0.039 local terms energy: -55.352080 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -14.154 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -0.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -93.931883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.931883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.931883 (E_RNA) where: Base-Base interactions energy: -33.641 where: short stacking energy: -24.199 Base-Backbone interact. energy: -0.410 local terms energy: -59.880574 where: bonds (distance) C4'-P energy: -10.910 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -3.340 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: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -273.616844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.616844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.616844 (E_RNA) where: Base-Base interactions energy: -194.093 where: short stacking energy: -73.782 Base-Backbone interact. energy: 1.367 local terms energy: -80.890388 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -17.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -252.815892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.815892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.815892 (E_RNA) where: Base-Base interactions energy: -171.813 where: short stacking energy: -72.166 Base-Backbone interact. energy: -0.368 local terms energy: -80.634803 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -16.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -272.539184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.539184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.539184 (E_RNA) where: Base-Base interactions energy: -199.049 where: short stacking energy: -75.069 Base-Backbone interact. energy: -0.008 local terms energy: -73.481415 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -9.279 flat angles C4'-P-C4' energy: -13.665 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -19.868 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: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -224.253819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.253819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.253819 (E_RNA) where: Base-Base interactions energy: -153.384 where: short stacking energy: -45.260 Base-Backbone interact. energy: -0.342 local terms energy: -70.528298 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -10.566 flat angles P-C4'-P energy: -7.988 tors. eta vs tors. theta energy: -14.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -240.419657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.419657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.419657 (E_RNA) where: Base-Base interactions energy: -159.720 where: short stacking energy: -63.189 Base-Backbone interact. energy: -0.062 local terms energy: -80.637065 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -10.923 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -19.541 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: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -181.853726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.853726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.853726 (E_RNA) where: Base-Base interactions energy: -112.258 where: short stacking energy: -56.288 Base-Backbone interact. energy: -0.294 local terms energy: -69.302484 where: bonds (distance) C4'-P energy: -12.333 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: -14.604 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: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -117.146401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.146401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.146401 (E_RNA) where: Base-Base interactions energy: -52.745 where: short stacking energy: -34.234 Base-Backbone interact. energy: -0.544 local terms energy: -63.856677 where: bonds (distance) C4'-P energy: -14.155 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -6.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -93.247152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.247152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.247152 (E_RNA) where: Base-Base interactions energy: -33.574 where: short stacking energy: -33.469 Base-Backbone interact. energy: -0.144 local terms energy: -59.529028 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -13.903 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -2.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -81.487543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.487543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.487543 (E_RNA) where: Base-Base interactions energy: -26.103 where: short stacking energy: -19.382 Base-Backbone interact. energy: -0.208 local terms energy: -55.176906 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -6.622 tors. eta vs tors. theta energy: 0.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -85.741115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.741115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.741115 (E_RNA) where: Base-Base interactions energy: -28.977 where: short stacking energy: -28.977 Base-Backbone interact. energy: -0.222 local terms energy: -56.542648 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -11.973 flat angles P-C4'-P energy: -5.475 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: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -284.289753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.289753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.289753 (E_RNA) where: Base-Base interactions energy: -199.164 where: short stacking energy: -70.776 Base-Backbone interact. energy: 0.169 local terms energy: -85.295116 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -19.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -266.278112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.278112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.278112 (E_RNA) where: Base-Base interactions energy: -189.223 where: short stacking energy: -75.721 Base-Backbone interact. energy: 2.723 local terms energy: -79.777968 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -13.368 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -17.551 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: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -251.926605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.926605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.926605 (E_RNA) where: Base-Base interactions energy: -170.311 where: short stacking energy: -63.183 Base-Backbone interact. energy: -0.243 local terms energy: -81.373208 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -14.894 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -20.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -225.977712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.977712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.977712 (E_RNA) where: Base-Base interactions energy: -145.281 where: short stacking energy: -52.375 Base-Backbone interact. energy: -0.295 local terms energy: -80.401603 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -11.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -221.494980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.494980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.494980 (E_RNA) where: Base-Base interactions energy: -155.620 where: short stacking energy: -49.320 Base-Backbone interact. energy: -1.391 local terms energy: -64.484082 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -9.194 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -9.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -194.862768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.862768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.862768 (E_RNA) where: Base-Base interactions energy: -129.905 where: short stacking energy: -54.835 Base-Backbone interact. energy: -1.047 local terms energy: -63.911011 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -7.145 tors. eta vs tors. theta energy: -8.131 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: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -88.727803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.727803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.727803 (E_RNA) where: Base-Base interactions energy: -34.642 where: short stacking energy: -24.586 Base-Backbone interact. energy: -1.091 local terms energy: -52.995051 where: bonds (distance) C4'-P energy: -12.311 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -13.445 flat angles P-C4'-P energy: -5.977 tors. eta vs tors. theta energy: -1.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -87.824300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.824300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.824300 (E_RNA) where: Base-Base interactions energy: -30.512 where: short stacking energy: -22.715 Base-Backbone interact. energy: -1.140 local terms energy: -56.172975 where: bonds (distance) C4'-P energy: -11.217 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -13.645 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -4.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -89.180932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.180932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.180932 (E_RNA) where: Base-Base interactions energy: -46.112 where: short stacking energy: -24.042 Base-Backbone interact. energy: -0.203 local terms energy: -42.866561 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -12.174 flat angles C4'-P-C4' energy: -11.938 flat angles P-C4'-P energy: -9.666 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: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -83.686799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.686799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.686799 (E_RNA) where: Base-Base interactions energy: -28.733 where: short stacking energy: -27.111 Base-Backbone interact. energy: 1.297 local terms energy: -56.250642 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -7.228 flat angles P-C4'-P energy: -4.363 tors. eta vs tors. theta energy: -6.494 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: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -273.229664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.229664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.229664 (E_RNA) where: Base-Base interactions energy: -186.186 where: short stacking energy: -66.748 Base-Backbone interact. energy: -0.016 local terms energy: -87.028016 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -16.563 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: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -269.182404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.182404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.182404 (E_RNA) where: Base-Base interactions energy: -187.757 where: short stacking energy: -77.470 Base-Backbone interact. energy: 2.795 local terms energy: -84.221005 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -18.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -235.945882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.945882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.945882 (E_RNA) where: Base-Base interactions energy: -148.153 where: short stacking energy: -55.378 Base-Backbone interact. energy: -0.183 local terms energy: -87.609665 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -20.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -260.888877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.888877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.888877 (E_RNA) where: Base-Base interactions energy: -183.547 where: short stacking energy: -73.222 Base-Backbone interact. energy: -0.445 local terms energy: -76.897366 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -19.880 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: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -210.413313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.413313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.413313 (E_RNA) where: Base-Base interactions energy: -127.154 where: short stacking energy: -60.724 Base-Backbone interact. energy: -0.012 local terms energy: -83.247154 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -22.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -199.759094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.759094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.759094 (E_RNA) where: Base-Base interactions energy: -122.211 where: short stacking energy: -58.900 Base-Backbone interact. energy: 0.040 local terms energy: -77.588395 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -16.130 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: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -108.835130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.835130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.835130 (E_RNA) where: Base-Base interactions energy: -39.664 where: short stacking energy: -30.842 Base-Backbone interact. energy: -0.040 local terms energy: -69.130942 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -12.249 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -5.938 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: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -95.925722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.925722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.925722 (E_RNA) where: Base-Base interactions energy: -39.562 where: short stacking energy: -20.133 Base-Backbone interact. energy: -0.333 local terms energy: -56.029848 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -13.862 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: 0.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -82.700638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.700638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.700638 (E_RNA) where: Base-Base interactions energy: -26.920 where: short stacking energy: -18.377 Base-Backbone interact. energy: 1.543 local terms energy: -57.323945 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: 2.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -85.081511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.081511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.081511 (E_RNA) where: Base-Base interactions energy: -23.059 where: short stacking energy: -23.059 Base-Backbone interact. energy: -0.111 local terms energy: -61.911222 where: bonds (distance) C4'-P energy: -10.762 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -6.784 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: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -277.018961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.018961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.018961 (E_RNA) where: Base-Base interactions energy: -194.119 where: short stacking energy: -77.151 Base-Backbone interact. energy: 0.262 local terms energy: -83.161482 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -19.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -272.243962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.243962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.243962 (E_RNA) where: Base-Base interactions energy: -192.868 where: short stacking energy: -67.263 Base-Backbone interact. energy: -0.960 local terms energy: -78.415534 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -16.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -214.666792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.666792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.666792 (E_RNA) where: Base-Base interactions energy: -148.457 where: short stacking energy: -49.599 Base-Backbone interact. energy: -0.868 local terms energy: -65.342033 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -6.989 tors. eta vs tors. theta energy: -9.886 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: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -254.552421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.552421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.552421 (E_RNA) where: Base-Base interactions energy: -174.209 where: short stacking energy: -61.173 Base-Backbone interact. energy: -0.474 local terms energy: -79.869136 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -18.728 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: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -203.718583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.718583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.718583 (E_RNA) where: Base-Base interactions energy: -119.663 where: short stacking energy: -58.168 Base-Backbone interact. energy: -0.644 local terms energy: -83.411249 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -15.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -179.841628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.841628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.841628 (E_RNA) where: Base-Base interactions energy: -121.604 where: short stacking energy: -55.664 Base-Backbone interact. energy: 1.084 local terms energy: -59.321114 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -11.784 flat angles C4'-P-C4' energy: -12.567 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -7.806 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: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -86.772412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.772412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.772412 (E_RNA) where: Base-Base interactions energy: -31.149 where: short stacking energy: -28.016 Base-Backbone interact. energy: -0.363 local terms energy: -55.260328 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -14.004 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: 2.246 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: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -97.492830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.492830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.492830 (E_RNA) where: Base-Base interactions energy: -38.558 where: short stacking energy: -19.079 Base-Backbone interact. energy: 2.778 local terms energy: -61.712259 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: 4.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -91.385278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.385278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.385278 (E_RNA) where: Base-Base interactions energy: -45.825 where: short stacking energy: -36.193 Base-Backbone interact. energy: -0.408 local terms energy: -45.152374 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -9.824 flat angles C4'-P-C4' energy: -11.104 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: 0.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -95.867276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.867276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.867276 (E_RNA) where: Base-Base interactions energy: -37.469 where: short stacking energy: -31.252 Base-Backbone interact. energy: -0.102 local terms energy: -58.295806 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -10.394 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -3.946 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: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -273.693541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.693541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.693541 (E_RNA) where: Base-Base interactions energy: -194.501 where: short stacking energy: -65.888 Base-Backbone interact. energy: -0.022 local terms energy: -79.170658 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -13.307 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: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -280.287573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.287573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.287573 (E_RNA) where: Base-Base interactions energy: -195.315 where: short stacking energy: -71.929 Base-Backbone interact. energy: 0.003 local terms energy: -84.976046 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -14.416 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -18.413 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: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -258.008596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.008596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.008596 (E_RNA) where: Base-Base interactions energy: -174.943 where: short stacking energy: -65.793 Base-Backbone interact. energy: -0.130 local terms energy: -82.935452 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -10.934 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -20.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -232.908831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.908831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.908831 (E_RNA) where: Base-Base interactions energy: -150.275 where: short stacking energy: -61.596 Base-Backbone interact. energy: -0.008 local terms energy: -82.625841 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -13.451 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: 5, replica: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -192.613918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.613918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.613918 (E_RNA) where: Base-Base interactions energy: -118.163 where: short stacking energy: -54.780 Base-Backbone interact. energy: -1.023 local terms energy: -73.427270 where: bonds (distance) C4'-P energy: -11.191 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -7.405 tors. eta vs tors. theta energy: -16.570 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: 384 Temperature: 1.150000 Total energy: -201.080099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.080099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.080099 (E_RNA) where: Base-Base interactions energy: -119.522 where: short stacking energy: -54.693 Base-Backbone interact. energy: 0.030 local terms energy: -81.588412 where: bonds (distance) C4'-P energy: -11.604 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -15.264 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: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -110.692937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.692937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.692937 (E_RNA) where: Base-Base interactions energy: -60.554 where: short stacking energy: -35.175 Base-Backbone interact. energy: 1.607 local terms energy: -51.746383 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -11.247 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: 3.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -128.185283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.185283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.185283 (E_RNA) where: Base-Base interactions energy: -62.520 where: short stacking energy: -20.149 Base-Backbone interact. energy: -1.614 local terms energy: -64.051119 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -2.616 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: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -92.569041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.569041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.569041 (E_RNA) where: Base-Base interactions energy: -34.133 where: short stacking energy: -23.111 Base-Backbone interact. energy: -0.151 local terms energy: -58.284482 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -7.469 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -4.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -84.958472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.958472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.958472 (E_RNA) where: Base-Base interactions energy: -25.832 where: short stacking energy: -21.687 Base-Backbone interact. energy: -0.396 local terms energy: -58.729504 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -12.777 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -4.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -280.603337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.603337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.603337 (E_RNA) where: Base-Base interactions energy: -186.828 where: short stacking energy: -73.753 Base-Backbone interact. energy: 0.277 local terms energy: -94.052738 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -17.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -273.379914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.379914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.379914 (E_RNA) where: Base-Base interactions energy: -189.058 where: short stacking energy: -71.404 Base-Backbone interact. energy: -1.003 local terms energy: -83.318496 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -13.725 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -18.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -251.497565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.497565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.497565 (E_RNA) where: Base-Base interactions energy: -177.666 where: short stacking energy: -68.297 Base-Backbone interact. energy: -0.030 local terms energy: -73.801100 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -6.322 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: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -230.526466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.526466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.526466 (E_RNA) where: Base-Base interactions energy: -150.041 where: short stacking energy: -70.833 Base-Backbone interact. energy: -0.053 local terms energy: -80.431676 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -22.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -196.012075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.012075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.012075 (E_RNA) where: Base-Base interactions energy: -126.357 where: short stacking energy: -45.365 Base-Backbone interact. energy: -0.256 local terms energy: -69.399361 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -11.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -197.746273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.746273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.746273 (E_RNA) where: Base-Base interactions energy: -122.109 where: short stacking energy: -58.346 Base-Backbone interact. energy: -0.018 local terms energy: -75.619983 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -14.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -89.166495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.166495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.166495 (E_RNA) where: Base-Base interactions energy: -35.590 where: short stacking energy: -34.195 Base-Backbone interact. energy: -0.074 local terms energy: -53.502885 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -8.766 flat angles P-C4'-P energy: -6.577 tors. eta vs tors. theta energy: -5.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -100.744504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.744504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.744504 (E_RNA) where: Base-Base interactions energy: -36.617 where: short stacking energy: -36.617 Base-Backbone interact. energy: 0.673 local terms energy: -64.801275 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: -8.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -88.238500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.238500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.238500 (E_RNA) where: Base-Base interactions energy: -30.211 where: short stacking energy: -26.219 Base-Backbone interact. energy: -0.214 local terms energy: -57.812862 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -14.056 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -10.458 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: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -81.091364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.091364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.091364 (E_RNA) where: Base-Base interactions energy: -26.119 where: short stacking energy: -21.429 Base-Backbone interact. energy: -0.226 local terms energy: -54.746205 where: bonds (distance) C4'-P energy: -11.883 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: 1.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -275.587939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.587939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.587939 (E_RNA) where: Base-Base interactions energy: -191.892 where: short stacking energy: -78.555 Base-Backbone interact. energy: -0.741 local terms energy: -82.954818 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -16.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -276.202702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.202702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.202702 (E_RNA) where: Base-Base interactions energy: -192.801 where: short stacking energy: -68.692 Base-Backbone interact. energy: -1.288 local terms energy: -82.114117 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -13.710 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -17.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -248.283237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.283237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.283237 (E_RNA) where: Base-Base interactions energy: -169.253 where: short stacking energy: -62.754 Base-Backbone interact. energy: -0.003 local terms energy: -79.027104 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -13.411 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -19.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -236.610729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.610729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.610729 (E_RNA) where: Base-Base interactions energy: -151.992 where: short stacking energy: -57.009 Base-Backbone interact. energy: -0.135 local terms energy: -84.483299 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -19.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -209.564789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.564789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.564789 (E_RNA) where: Base-Base interactions energy: -131.796 where: short stacking energy: -58.326 Base-Backbone interact. energy: -1.564 local terms energy: -76.204392 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -8.133 tors. eta vs tors. theta energy: -17.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -193.976025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.976025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.976025 (E_RNA) where: Base-Base interactions energy: -124.557 where: short stacking energy: -51.512 Base-Backbone interact. energy: -0.844 local terms energy: -68.574848 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -10.088 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: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -96.082926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.082926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.082926 (E_RNA) where: Base-Base interactions energy: -37.146 where: short stacking energy: -25.592 Base-Backbone interact. energy: -0.038 local terms energy: -58.898631 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -10.620 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -4.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -98.372026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.372026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.372026 (E_RNA) where: Base-Base interactions energy: -37.656 where: short stacking energy: -29.715 Base-Backbone interact. energy: 2.187 local terms energy: -62.902946 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -14.545 flat angles C4'-P-C4' energy: -10.483 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -9.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -84.525400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.525400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.525400 (E_RNA) where: Base-Base interactions energy: -25.621 where: short stacking energy: -25.621 Base-Backbone interact. energy: 0.565 local terms energy: -59.468697 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -0.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -81.616995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.616995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.616995 (E_RNA) where: Base-Base interactions energy: -27.955 where: short stacking energy: -14.894 Base-Backbone interact. energy: -0.497 local terms energy: -53.165642 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -13.589 flat angles P-C4'-P energy: -6.522 tors. eta vs tors. theta energy: 0.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -274.400717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.400717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.400717 (E_RNA) where: Base-Base interactions energy: -189.009 where: short stacking energy: -73.167 Base-Backbone interact. energy: -0.017 local terms energy: -85.374486 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -17.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -271.734478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.734478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.734478 (E_RNA) where: Base-Base interactions energy: -191.350 where: short stacking energy: -73.708 Base-Backbone interact. energy: -0.103 local terms energy: -80.280685 where: bonds (distance) C4'-P energy: -11.680 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -17.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -258.454162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.454162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.454162 (E_RNA) where: Base-Base interactions energy: -177.037 where: short stacking energy: -67.241 Base-Backbone interact. energy: -0.004 local terms energy: -81.412706 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -13.949 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: 4, replica: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -221.327294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.327294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.327294 (E_RNA) where: Base-Base interactions energy: -139.151 where: short stacking energy: -60.279 Base-Backbone interact. energy: -0.328 local terms energy: -81.847326 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -14.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -221.464983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.464983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.464983 (E_RNA) where: Base-Base interactions energy: -146.106 where: short stacking energy: -50.791 Base-Backbone interact. energy: -0.973 local terms energy: -74.386360 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -7.339 tors. eta vs tors. theta energy: -15.794 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: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -177.875001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.875001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.875001 (E_RNA) where: Base-Base interactions energy: -109.937 where: short stacking energy: -48.651 Base-Backbone interact. energy: -0.318 local terms energy: -67.620158 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -13.536 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -9.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -118.561040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.561040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.561040 (E_RNA) where: Base-Base interactions energy: -61.500 where: short stacking energy: -36.971 Base-Backbone interact. energy: -0.656 local terms energy: -56.404434 where: bonds (distance) C4'-P energy: -10.835 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -7.048 tors. eta vs tors. theta energy: -5.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -95.945354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.945354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.945354 (E_RNA) where: Base-Base interactions energy: -32.322 where: short stacking energy: -30.753 Base-Backbone interact. energy: -0.015 local terms energy: -63.608118 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -14.390 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -3.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -83.894463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.894463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.894463 (E_RNA) where: Base-Base interactions energy: -31.373 where: short stacking energy: -28.449 Base-Backbone interact. energy: -0.219 local terms energy: -52.302557 where: bonds (distance) C4'-P energy: -10.458 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -8.570 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -2.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -91.342740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.342740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.342740 (E_RNA) where: Base-Base interactions energy: -41.894 where: short stacking energy: -24.572 Base-Backbone interact. energy: 0.222 local terms energy: -49.670909 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: 3.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -285.297245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.297245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.297245 (E_RNA) where: Base-Base interactions energy: -201.242 where: short stacking energy: -80.328 Base-Backbone interact. energy: 0.495 local terms energy: -84.549459 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -18.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -267.160075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.160075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.160075 (E_RNA) where: Base-Base interactions energy: -193.673 where: short stacking energy: -75.522 Base-Backbone interact. energy: -0.027 local terms energy: -73.460100 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -10.791 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -17.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -250.197812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.197812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.197812 (E_RNA) where: Base-Base interactions energy: -178.988 where: short stacking energy: -64.746 Base-Backbone interact. energy: -0.173 local terms energy: -71.036359 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -3.829 tors. eta vs tors. theta energy: -18.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -219.731827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.731827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.731827 (E_RNA) where: Base-Base interactions energy: -154.943 where: short stacking energy: -69.689 Base-Backbone interact. energy: 1.265 local terms energy: -66.053418 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -13.194 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -13.511 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: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -219.716479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.716479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.716479 (E_RNA) where: Base-Base interactions energy: -136.426 where: short stacking energy: -42.273 Base-Backbone interact. energy: -0.172 local terms energy: -83.118580 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -16.217 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: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -216.027093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.027093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.027093 (E_RNA) where: Base-Base interactions energy: -140.861 where: short stacking energy: -62.600 Base-Backbone interact. energy: -0.887 local terms energy: -74.279358 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -12.367 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -16.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -119.052373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.052373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.052373 (E_RNA) where: Base-Base interactions energy: -61.791 where: short stacking energy: -27.738 Base-Backbone interact. energy: 0.229 local terms energy: -57.489955 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: 3.559 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: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -93.168545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.168545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.168545 (E_RNA) where: Base-Base interactions energy: -39.639 where: short stacking energy: -34.148 Base-Backbone interact. energy: -0.125 local terms energy: -53.404198 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -4.387 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -5.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -85.957765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.957765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.957765 (E_RNA) where: Base-Base interactions energy: -25.376 where: short stacking energy: -14.069 Base-Backbone interact. energy: -0.448 local terms energy: -60.133338 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: 4.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -91.579791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.579791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.579791 (E_RNA) where: Base-Base interactions energy: -30.498 where: short stacking energy: -25.959 Base-Backbone interact. energy: -0.128 local terms energy: -60.954271 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -1.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -275.315217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.315217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.315217 (E_RNA) where: Base-Base interactions energy: -195.073 where: short stacking energy: -74.687 Base-Backbone interact. energy: 0.014 local terms energy: -80.256181 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -20.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -274.672385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.672385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.672385 (E_RNA) where: Base-Base interactions energy: -195.159 where: short stacking energy: -74.386 Base-Backbone interact. energy: 0.325 local terms energy: -79.838759 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -17.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -261.675857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.675857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.675857 (E_RNA) where: Base-Base interactions energy: -185.151 where: short stacking energy: -67.302 Base-Backbone interact. energy: -0.020 local terms energy: -76.505175 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -9.178 tors. eta vs tors. theta energy: -16.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -221.779467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.779467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.779467 (E_RNA) where: Base-Base interactions energy: -145.804 where: short stacking energy: -51.308 Base-Backbone interact. energy: 0.202 local terms energy: -76.177439 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -14.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -202.171786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.171786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.171786 (E_RNA) where: Base-Base interactions energy: -129.930 where: short stacking energy: -56.389 Base-Backbone interact. energy: -0.552 local terms energy: -71.689829 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -14.255 flat angles C4'-P-C4' energy: -11.735 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -18.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -204.036129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.036129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.036129 (E_RNA) where: Base-Base interactions energy: -132.944 where: short stacking energy: -52.918 Base-Backbone interact. energy: -0.160 local terms energy: -70.931572 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -13.626 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: 389 Temperature: 1.200000 Total energy: -112.244436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.244436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.244436 (E_RNA) where: Base-Base interactions energy: -53.976 where: short stacking energy: -17.984 Base-Backbone interact. energy: 0.234 local terms energy: -58.502878 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -4.438 tors. eta vs tors. theta energy: -0.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -97.033339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.033339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.033339 (E_RNA) where: Base-Base interactions energy: -26.248 where: short stacking energy: -26.248 Base-Backbone interact. energy: -0.023 local terms energy: -70.762728 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -2.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -77.898387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.898387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.898387 (E_RNA) where: Base-Base interactions energy: -22.585 where: short stacking energy: -15.122 Base-Backbone interact. energy: -0.087 local terms energy: -55.226933 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -4.862 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: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -79.211740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.211740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.211740 (E_RNA) where: Base-Base interactions energy: -22.865 where: short stacking energy: -22.865 Base-Backbone interact. energy: 0.115 local terms energy: -56.461396 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -7.077 flat angles P-C4'-P energy: -11.070 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: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -280.379291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.379291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.379291 (E_RNA) where: Base-Base interactions energy: -197.897 where: short stacking energy: -73.555 Base-Backbone interact. energy: -0.844 local terms energy: -81.639073 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -16.484 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: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -262.537321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.537321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.537321 (E_RNA) where: Base-Base interactions energy: -183.211 where: short stacking energy: -71.928 Base-Backbone interact. energy: -0.085 local terms energy: -79.241905 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -14.079 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -20.236 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: 390 Temperature: 1.000000 Total energy: -263.413389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.413389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.413389 (E_RNA) where: Base-Base interactions energy: -181.333 where: short stacking energy: -69.919 Base-Backbone interact. energy: 2.949 local terms energy: -85.029486 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -19.620 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: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -230.714422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.714422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.714422 (E_RNA) where: Base-Base interactions energy: -150.393 where: short stacking energy: -60.247 Base-Backbone interact. energy: -0.244 local terms energy: -80.077953 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -11.486 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: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -217.289078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.289078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.289078 (E_RNA) where: Base-Base interactions energy: -139.144 where: short stacking energy: -60.887 Base-Backbone interact. energy: -0.025 local terms energy: -78.120278 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -13.339 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: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -207.344571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.344571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.344571 (E_RNA) where: Base-Base interactions energy: -125.967 where: short stacking energy: -48.596 Base-Backbone interact. energy: -0.779 local terms energy: -80.598686 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -17.997 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: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -90.076370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.076370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.076370 (E_RNA) where: Base-Base interactions energy: -28.903 where: short stacking energy: -21.665 Base-Backbone interact. energy: -0.118 local terms energy: -61.054727 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -16.112 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -4.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -114.855209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.855209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.855209 (E_RNA) where: Base-Base interactions energy: -67.355 where: short stacking energy: -33.488 Base-Backbone interact. energy: 5.043 local terms energy: -52.543062 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -14.793 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: 0.149 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: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -92.860943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.860943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.860943 (E_RNA) where: Base-Base interactions energy: -30.816 where: short stacking energy: -23.114 Base-Backbone interact. energy: -0.575 local terms energy: -61.469715 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -2.010 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: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -85.550160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.550160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.550160 (E_RNA) where: Base-Base interactions energy: -28.726 where: short stacking energy: -25.156 Base-Backbone interact. energy: 0.965 local terms energy: -57.789414 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -13.079 flat angles C4'-P-C4' energy: -14.011 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -3.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -273.677610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.677610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.677610 (E_RNA) where: Base-Base interactions energy: -188.995 where: short stacking energy: -71.124 Base-Backbone interact. energy: 0.355 local terms energy: -85.037962 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -15.016 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -18.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -269.779588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.779588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.779588 (E_RNA) where: Base-Base interactions energy: -187.720 where: short stacking energy: -70.652 Base-Backbone interact. energy: -0.037 local terms energy: -82.022215 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -21.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -257.669266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.669266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.669266 (E_RNA) where: Base-Base interactions energy: -172.091 where: short stacking energy: -64.865 Base-Backbone interact. energy: -0.358 local terms energy: -85.219957 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -11.831 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: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -218.054841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.054841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.054841 (E_RNA) where: Base-Base interactions energy: -153.376 where: short stacking energy: -49.825 Base-Backbone interact. energy: -0.247 local terms energy: -64.431486 where: bonds (distance) C4'-P energy: -10.540 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -2.394 tors. eta vs tors. theta energy: -14.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -233.035485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.035485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.035485 (E_RNA) where: Base-Base interactions energy: -160.264 where: short stacking energy: -62.738 Base-Backbone interact. energy: -0.547 local terms energy: -72.224692 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -16.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -191.856376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.856376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.856376 (E_RNA) where: Base-Base interactions energy: -122.920 where: short stacking energy: -49.166 Base-Backbone interact. energy: 0.175 local terms energy: -69.110762 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -13.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -91.535274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.535274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.535274 (E_RNA) where: Base-Base interactions energy: -30.107 where: short stacking energy: -18.511 Base-Backbone interact. energy: -0.192 local terms energy: -61.235777 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: 0.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -99.902414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.902414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.902414 (E_RNA) where: Base-Base interactions energy: -42.785 where: short stacking energy: -20.153 Base-Backbone interact. energy: -0.442 local terms energy: -56.675484 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -13.991 flat angles P-C4'-P energy: -10.678 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: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -81.403137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.403137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.403137 (E_RNA) where: Base-Base interactions energy: -32.009 where: short stacking energy: -26.700 Base-Backbone interact. energy: -0.103 local terms energy: -49.291051 where: bonds (distance) C4'-P energy: -10.988 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -13.493 flat angles P-C4'-P energy: -5.797 tors. eta vs tors. theta energy: -5.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -88.662623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.662623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.662623 (E_RNA) where: Base-Base interactions energy: -31.108 where: short stacking energy: -27.489 Base-Backbone interact. energy: -0.003 local terms energy: -57.550910 where: bonds (distance) C4'-P energy: -12.412 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: -2.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -275.116703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.116703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.116703 (E_RNA) where: Base-Base interactions energy: -189.936 where: short stacking energy: -76.275 Base-Backbone interact. energy: -0.745 local terms energy: -84.435958 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -15.144 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -18.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -288.682293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.682293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.682293 (E_RNA) where: Base-Base interactions energy: -204.228 where: short stacking energy: -74.084 Base-Backbone interact. energy: -0.714 local terms energy: -83.740253 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -18.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -255.197806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.197806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.197806 (E_RNA) where: Base-Base interactions energy: -163.175 where: short stacking energy: -63.588 Base-Backbone interact. energy: 0.965 local terms energy: -92.988033 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -24.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -220.478091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.478091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.478091 (E_RNA) where: Base-Base interactions energy: -135.941 where: short stacking energy: -52.881 Base-Backbone interact. energy: -0.107 local terms energy: -84.430726 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -17.447 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: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -217.939567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.939567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.939567 (E_RNA) where: Base-Base interactions energy: -152.485 where: short stacking energy: -57.581 Base-Backbone interact. energy: -0.194 local terms energy: -65.260863 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -12.056 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -10.578 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: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -199.272403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.272403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.272403 (E_RNA) where: Base-Base interactions energy: -121.973 where: short stacking energy: -56.840 Base-Backbone interact. energy: -0.003 local terms energy: -77.296288 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -13.076 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -20.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -108.935352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.935352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.935352 (E_RNA) where: Base-Base interactions energy: -49.008 where: short stacking energy: -23.273 Base-Backbone interact. energy: -0.429 local terms energy: -59.497654 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: 0.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -88.997170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.997170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.997170 (E_RNA) where: Base-Base interactions energy: -32.429 where: short stacking energy: -28.263 Base-Backbone interact. energy: -0.043 local terms energy: -56.524440 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -13.079 flat angles C4'-P-C4' energy: -15.500 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: -1.235 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: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -96.571493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.571493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.571493 (E_RNA) where: Base-Base interactions energy: -27.633 where: short stacking energy: -27.633 Base-Backbone interact. energy: -0.779 local terms energy: -68.160171 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -5.649 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: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -80.895851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.895851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.895851 (E_RNA) where: Base-Base interactions energy: -28.368 where: short stacking energy: -29.768 Base-Backbone interact. energy: -0.164 local terms energy: -52.363508 where: bonds (distance) C4'-P energy: -9.962 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -12.418 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -2.566 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: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -280.995303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.995303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.995303 (E_RNA) where: Base-Base interactions energy: -195.489 where: short stacking energy: -78.554 Base-Backbone interact. energy: -0.004 local terms energy: -85.502247 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -18.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -273.273306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.273306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.273306 (E_RNA) where: Base-Base interactions energy: -194.329 where: short stacking energy: -72.147 Base-Backbone interact. energy: -0.395 local terms energy: -78.549451 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -15.186 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -16.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -262.547323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.547323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.547323 (E_RNA) where: Base-Base interactions energy: -175.865 where: short stacking energy: -54.271 Base-Backbone interact. energy: -1.172 local terms energy: -85.509877 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -15.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -222.463199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.463199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.463199 (E_RNA) where: Base-Base interactions energy: -149.233 where: short stacking energy: -57.902 Base-Backbone interact. energy: -0.218 local terms energy: -73.012580 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -11.692 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -17.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -221.633373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.633373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.633373 (E_RNA) where: Base-Base interactions energy: -147.508 where: short stacking energy: -46.228 Base-Backbone interact. energy: -0.081 local terms energy: -74.044410 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -14.886 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: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -217.651517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.651517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.651517 (E_RNA) where: Base-Base interactions energy: -138.993 where: short stacking energy: -69.743 Base-Backbone interact. energy: -0.104 local terms energy: -78.554750 where: bonds (distance) C4'-P energy: -9.281 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -23.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -115.718754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.718754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.718754 (E_RNA) where: Base-Base interactions energy: -53.115 where: short stacking energy: -26.711 Base-Backbone interact. energy: -0.157 local terms energy: -62.446816 where: bonds (distance) C4'-P energy: -12.160 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -5.297 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: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -103.606101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.606101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.606101 (E_RNA) where: Base-Base interactions energy: -35.274 where: short stacking energy: -34.783 Base-Backbone interact. energy: -0.057 local terms energy: -68.275024 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -4.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -88.726465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.726465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.726465 (E_RNA) where: Base-Base interactions energy: -33.226 where: short stacking energy: -22.816 Base-Backbone interact. energy: -0.155 local terms energy: -55.345299 where: bonds (distance) C4'-P energy: -10.147 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -14.539 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -2.151 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: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -84.579612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.579612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.579612 (E_RNA) where: Base-Base interactions energy: -27.373 where: short stacking energy: -23.779 Base-Backbone interact. energy: -0.278 local terms energy: -56.928421 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -11.333 flat angles P-C4'-P energy: -7.049 tors. eta vs tors. theta energy: -1.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -270.605188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.605188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.605188 (E_RNA) where: Base-Base interactions energy: -185.605 where: short stacking energy: -68.969 Base-Backbone interact. energy: -0.733 local terms energy: -84.267645 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -18.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -271.821282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.821282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.821282 (E_RNA) where: Base-Base interactions energy: -194.612 where: short stacking energy: -69.725 Base-Backbone interact. energy: -0.418 local terms energy: -76.790686 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -13.596 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -18.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -264.828310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.828310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.828310 (E_RNA) where: Base-Base interactions energy: -199.422 where: short stacking energy: -58.322 Base-Backbone interact. energy: -0.464 local terms energy: -64.941920 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -7.630 tors. eta vs tors. theta energy: -8.749 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: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -224.399098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.399098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.399098 (E_RNA) where: Base-Base interactions energy: -147.913 where: short stacking energy: -60.515 Base-Backbone interact. energy: -0.359 local terms energy: -76.127158 where: bonds (distance) C4'-P energy: -12.606 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -11.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -217.793948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.793948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.793948 (E_RNA) where: Base-Base interactions energy: -139.345 where: short stacking energy: -52.020 Base-Backbone interact. energy: -1.062 local terms energy: -77.386848 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -13.675 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -15.437 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: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -216.007130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.007130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.007130 (E_RNA) where: Base-Base interactions energy: -142.449 where: short stacking energy: -57.816 Base-Backbone interact. energy: -0.110 local terms energy: -73.448917 where: bonds (distance) C4'-P energy: -13.143 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -18.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -95.318023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.318023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.318023 (E_RNA) where: Base-Base interactions energy: -40.408 where: short stacking energy: -26.210 Base-Backbone interact. energy: -0.958 local terms energy: -53.951811 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -12.407 flat angles C4'-P-C4' energy: -12.762 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -3.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -86.542670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.542670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.542670 (E_RNA) where: Base-Base interactions energy: -28.383 where: short stacking energy: -24.547 Base-Backbone interact. energy: -0.292 local terms energy: -57.867819 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -13.182 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -2.031 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: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -83.695790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.695790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.695790 (E_RNA) where: Base-Base interactions energy: -23.288 where: short stacking energy: -21.806 Base-Backbone interact. energy: -0.233 local terms energy: -60.175459 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -14.507 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: 0.702 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: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -85.104017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.104017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.104017 (E_RNA) where: Base-Base interactions energy: -27.041 where: short stacking energy: -19.501 Base-Backbone interact. energy: -0.610 local terms energy: -57.453541 where: bonds (distance) C4'-P energy: -9.784 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -3.330 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: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -276.946224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.946224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.946224 (E_RNA) where: Base-Base interactions energy: -191.099 where: short stacking energy: -67.847 Base-Backbone interact. energy: -0.608 local terms energy: -85.239420 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -20.190 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: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -267.620136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.620136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.620136 (E_RNA) where: Base-Base interactions energy: -182.018 where: short stacking energy: -67.786 Base-Backbone interact. energy: -0.027 local terms energy: -85.575277 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -15.099 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: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -261.383263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.383263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.383263 (E_RNA) where: Base-Base interactions energy: -183.254 where: short stacking energy: -62.640 Base-Backbone interact. energy: -1.118 local terms energy: -77.011486 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -10.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -231.830340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.830340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.830340 (E_RNA) where: Base-Base interactions energy: -161.618 where: short stacking energy: -47.609 Base-Backbone interact. energy: -0.365 local terms energy: -69.846533 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -10.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -220.789143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.789143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.789143 (E_RNA) where: Base-Base interactions energy: -136.123 where: short stacking energy: -60.346 Base-Backbone interact. energy: 0.030 local terms energy: -84.696468 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -15.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -203.035570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.035570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.035570 (E_RNA) where: Base-Base interactions energy: -130.254 where: short stacking energy: -59.554 Base-Backbone interact. energy: 0.809 local terms energy: -73.590151 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -13.726 flat angles P-C4'-P energy: -8.303 tors. eta vs tors. theta energy: -16.225 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: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -98.779620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.779620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.779620 (E_RNA) where: Base-Base interactions energy: -42.240 where: short stacking energy: -29.961 Base-Backbone interact. energy: -0.175 local terms energy: -56.364328 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -8.020 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -0.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -89.101780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.101780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.101780 (E_RNA) where: Base-Base interactions energy: -28.090 where: short stacking energy: -23.851 Base-Backbone interact. energy: -0.200 local terms energy: -60.811465 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -12.831 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -3.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -82.194672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.194672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.194672 (E_RNA) where: Base-Base interactions energy: -20.692 where: short stacking energy: -18.026 Base-Backbone interact. energy: -0.993 local terms energy: -60.510031 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -9.843 flat angles P-C4'-P energy: -12.506 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: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -81.683697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.683697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.683697 (E_RNA) where: Base-Base interactions energy: -27.859 where: short stacking energy: -27.323 Base-Backbone interact. energy: 0.072 local terms energy: -53.895946 where: bonds (distance) C4'-P energy: -11.409 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -7.165 tors. eta vs tors. theta energy: -4.478 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: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -276.302210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.302210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.302210 (E_RNA) where: Base-Base interactions energy: -189.709 where: short stacking energy: -75.128 Base-Backbone interact. energy: -0.627 local terms energy: -85.965971 where: bonds (distance) C4'-P energy: -12.301 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -19.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -269.696057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.696057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.696057 (E_RNA) where: Base-Base interactions energy: -187.271 where: short stacking energy: -76.932 Base-Backbone interact. energy: -0.006 local terms energy: -82.419585 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -18.040 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: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -227.661891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.661891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.661891 (E_RNA) where: Base-Base interactions energy: -158.116 where: short stacking energy: -61.938 Base-Backbone interact. energy: -1.354 local terms energy: -68.191379 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -13.895 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -12.080 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: 396 Temperature: 1.050000 Total energy: -263.954830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.954830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.954830 (E_RNA) where: Base-Base interactions energy: -192.595 where: short stacking energy: -68.053 Base-Backbone interact. energy: 0.769 local terms energy: -72.128710 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -7.275 tors. eta vs tors. theta energy: -16.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -225.847440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.847440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.847440 (E_RNA) where: Base-Base interactions energy: -151.582 where: short stacking energy: -48.386 Base-Backbone interact. energy: 0.108 local terms energy: -74.374247 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -15.029 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: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -226.236736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.236736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.236736 (E_RNA) where: Base-Base interactions energy: -147.852 where: short stacking energy: -59.833 Base-Backbone interact. energy: -0.008 local terms energy: -78.376353 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -20.061 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: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -124.337150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.337150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.337150 (E_RNA) where: Base-Base interactions energy: -61.774 where: short stacking energy: -38.698 Base-Backbone interact. energy: -0.064 local terms energy: -62.498874 where: bonds (distance) C4'-P energy: -11.469 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -4.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -100.747911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.747911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.747911 (E_RNA) where: Base-Base interactions energy: -35.781 where: short stacking energy: -29.165 Base-Backbone interact. energy: 1.236 local terms energy: -66.202727 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: 0.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -104.220592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.220592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.220592 (E_RNA) where: Base-Base interactions energy: -50.336 where: short stacking energy: -26.714 Base-Backbone interact. energy: 2.788 local terms energy: -56.672055 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: 1.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -79.749630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.749630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.749630 (E_RNA) where: Base-Base interactions energy: -27.030 where: short stacking energy: -24.304 Base-Backbone interact. energy: -0.266 local terms energy: -52.452763 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -11.108 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -0.946 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: 1, replica: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -275.005072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.005072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.005072 (E_RNA) where: Base-Base interactions energy: -199.320 where: short stacking energy: -70.230 Base-Backbone interact. energy: -0.985 local terms energy: -74.700059 where: bonds (distance) C4'-P energy: -8.938 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -15.936 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -19.173 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: 397 Temperature: 0.950000 Total energy: -263.031779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.031779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.031779 (E_RNA) where: Base-Base interactions energy: -192.306 where: short stacking energy: -60.945 Base-Backbone interact. energy: -0.433 local terms energy: -70.292445 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -12.813 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -13.592 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: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -240.269200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.269200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.269200 (E_RNA) where: Base-Base interactions energy: -163.999 where: short stacking energy: -68.814 Base-Backbone interact. energy: -1.150 local terms energy: -75.120408 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -13.467 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -16.632 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: 397 Temperature: 1.050000 Total energy: -238.407137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.407137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.407137 (E_RNA) where: Base-Base interactions energy: -174.437 where: short stacking energy: -57.108 Base-Backbone interact. energy: 0.434 local terms energy: -64.403866 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -12.897 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -11.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -225.980935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.980935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.980935 (E_RNA) where: Base-Base interactions energy: -149.508 where: short stacking energy: -47.655 Base-Backbone interact. energy: -0.143 local terms energy: -76.330138 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -13.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -197.739891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.739891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.739891 (E_RNA) where: Base-Base interactions energy: -136.610 where: short stacking energy: -47.686 Base-Backbone interact. energy: -0.500 local terms energy: -60.629986 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -13.088 flat angles C4'-P-C4' energy: -11.145 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -12.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -101.223707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.223707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.223707 (E_RNA) where: Base-Base interactions energy: -45.222 where: short stacking energy: -44.954 Base-Backbone interact. energy: -0.808 local terms energy: -55.193184 where: bonds (distance) C4'-P energy: -4.908 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -7.423 tors. eta vs tors. theta energy: -8.112 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: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -106.701592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.701592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.701592 (E_RNA) where: Base-Base interactions energy: -53.048 where: short stacking energy: -34.229 Base-Backbone interact. energy: 0.176 local terms energy: -53.828885 where: bonds (distance) C4'-P energy: -8.990 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -13.114 flat angles P-C4'-P energy: -7.684 tors. eta vs tors. theta energy: -7.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -89.754900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.754900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.754900 (E_RNA) where: Base-Base interactions energy: -39.557 where: short stacking energy: -35.942 Base-Backbone interact. energy: -0.206 local terms energy: -49.991935 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: 2.545 tors. eta vs tors. theta energy: -2.126 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: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -76.874640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.874640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.874640 (E_RNA) where: Base-Base interactions energy: -22.554 where: short stacking energy: -20.354 Base-Backbone interact. energy: -0.277 local terms energy: -54.043637 where: bonds (distance) C4'-P energy: -11.255 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -5.572 tors. eta vs tors. theta energy: -4.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -277.868064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.868064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.868064 (E_RNA) where: Base-Base interactions energy: -190.045 where: short stacking energy: -74.332 Base-Backbone interact. energy: -0.002 local terms energy: -87.820783 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -17.935 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: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -266.643548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.643548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.643548 (E_RNA) where: Base-Base interactions energy: -190.320 where: short stacking energy: -67.389 Base-Backbone interact. energy: 1.459 local terms energy: -77.782869 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -11.845 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: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -242.139449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.139449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.139449 (E_RNA) where: Base-Base interactions energy: -166.631 where: short stacking energy: -66.014 Base-Backbone interact. energy: -0.272 local terms energy: -75.237127 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -13.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -243.549386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.549386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.549386 (E_RNA) where: Base-Base interactions energy: -164.543 where: short stacking energy: -65.039 Base-Backbone interact. energy: -0.037 local terms energy: -78.969552 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -22.231 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: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -224.226799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.226799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.226799 (E_RNA) where: Base-Base interactions energy: -143.140 where: short stacking energy: -60.225 Base-Backbone interact. energy: -1.251 local terms energy: -79.836410 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -19.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -190.112847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.112847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.112847 (E_RNA) where: Base-Base interactions energy: -132.271 where: short stacking energy: -45.872 Base-Backbone interact. energy: -0.413 local terms energy: -57.429348 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -9.750 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -5.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -113.574716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.574716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.574716 (E_RNA) where: Base-Base interactions energy: -63.722 where: short stacking energy: -24.048 Base-Backbone interact. energy: -1.169 local terms energy: -48.683877 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -6.515 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: -1.462 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: 398 Temperature: 1.250000 Total energy: -97.513978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.513978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.513978 (E_RNA) where: Base-Base interactions energy: -41.187 where: short stacking energy: -27.893 Base-Backbone interact. energy: -0.044 local terms energy: -56.283294 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -12.594 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -0.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -91.091920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.091920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.091920 (E_RNA) where: Base-Base interactions energy: -39.720 where: short stacking energy: -17.160 Base-Backbone interact. energy: -0.233 local terms energy: -51.138720 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -12.237 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: -0.402 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: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -92.137447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.137447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.137447 (E_RNA) where: Base-Base interactions energy: -30.666 where: short stacking energy: -30.666 Base-Backbone interact. energy: -0.106 local terms energy: -61.365660 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -12.585 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -6.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -278.401109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.401109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.401109 (E_RNA) where: Base-Base interactions energy: -190.963 where: short stacking energy: -62.663 Base-Backbone interact. energy: -0.454 local terms energy: -86.984273 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -18.263 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: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -267.661885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.661885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.661885 (E_RNA) where: Base-Base interactions energy: -182.956 where: short stacking energy: -73.667 Base-Backbone interact. energy: -0.045 local terms energy: -84.660985 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -18.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -252.480377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.480377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.480377 (E_RNA) where: Base-Base interactions energy: -175.349 where: short stacking energy: -69.986 Base-Backbone interact. energy: -0.095 local terms energy: -77.036114 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -18.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -243.020250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.020250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.020250 (E_RNA) where: Base-Base interactions energy: -165.891 where: short stacking energy: -68.362 Base-Backbone interact. energy: -0.270 local terms energy: -76.859326 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -17.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -220.971596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.971596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.971596 (E_RNA) where: Base-Base interactions energy: -140.514 where: short stacking energy: -57.526 Base-Backbone interact. energy: -0.080 local terms energy: -80.377860 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -18.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -204.068735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.068735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.068735 (E_RNA) where: Base-Base interactions energy: -139.526 where: short stacking energy: -52.935 Base-Backbone interact. energy: -0.365 local terms energy: -64.177675 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -15.475 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -6.461 tors. eta vs tors. theta energy: -12.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -121.900458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.900458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.900458 (E_RNA) where: Base-Base interactions energy: -64.967 where: short stacking energy: -31.221 Base-Backbone interact. energy: 0.138 local terms energy: -57.071642 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -12.261 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -0.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -96.793979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.793979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.793979 (E_RNA) where: Base-Base interactions energy: -36.214 where: short stacking energy: -16.667 Base-Backbone interact. energy: 0.540 local terms energy: -61.120190 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: 1.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -109.007224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.007224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.007224 (E_RNA) where: Base-Base interactions energy: -55.900 where: short stacking energy: -29.836 Base-Backbone interact. energy: -0.083 local terms energy: -53.024522 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -12.927 flat angles P-C4'-P energy: -4.304 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: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -79.896266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.896266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.896266 (E_RNA) where: Base-Base interactions energy: -20.213 where: short stacking energy: -16.646 Base-Backbone interact. energy: 0.331 local terms energy: -60.014085 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -7.521 tors. eta vs tors. theta energy: -1.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -278.516900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.516900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.516900 (E_RNA) where: Base-Base interactions energy: -194.274 where: short stacking energy: -73.556 Base-Backbone interact. energy: 0.047 local terms energy: -84.289758 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -18.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -272.890099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.890099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.890099 (E_RNA) where: Base-Base interactions energy: -193.759 where: short stacking energy: -75.050 Base-Backbone interact. energy: -0.019 local terms energy: -79.112536 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -17.784 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: 400 Temperature: 1.000000 Total energy: -254.577792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.577792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.577792 (E_RNA) where: Base-Base interactions energy: -176.613 where: short stacking energy: -61.608 Base-Backbone interact. energy: -0.045 local terms energy: -77.919954 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -16.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -230.867120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.867120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.867120 (E_RNA) where: Base-Base interactions energy: -141.516 where: short stacking energy: -63.189 Base-Backbone interact. energy: -0.902 local terms energy: -88.449050 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -20.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -214.311193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.311193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.311193 (E_RNA) where: Base-Base interactions energy: -135.322 where: short stacking energy: -46.984 Base-Backbone interact. energy: -0.012 local terms energy: -78.977316 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -12.428 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: 6, replica: 9 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -215.366505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.366505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.366505 (E_RNA) where: Base-Base interactions energy: -134.292 where: short stacking energy: -55.179 Base-Backbone interact. energy: -0.213 local terms energy: -80.861690 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -11.923 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: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -98.585238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.585238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.585238 (E_RNA) where: Base-Base interactions energy: -42.092 where: short stacking energy: -31.739 Base-Backbone interact. energy: -0.654 local terms energy: -55.839928 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -0.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -92.492531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.492531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.492531 (E_RNA) where: Base-Base interactions energy: -31.877 where: short stacking energy: -31.093 Base-Backbone interact. energy: -0.162 local terms energy: -60.453234 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -13.521 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -1.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -93.936066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.936066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.936066 (E_RNA) where: Base-Base interactions energy: -39.880 where: short stacking energy: -21.096 Base-Backbone interact. energy: -0.089 local terms energy: -53.967167 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -12.561 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: 0.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -97.782735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.782735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.782735 (E_RNA) where: Base-Base interactions energy: -41.741 where: short stacking energy: -21.409 Base-Backbone interact. energy: -0.234 local terms energy: -55.808163 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -13.530 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: -3.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -277.396232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.396232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.396232 (E_RNA) where: Base-Base interactions energy: -196.741 where: short stacking energy: -75.741 Base-Backbone interact. energy: 1.410 local terms energy: -82.064589 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -15.330 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: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -269.093684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.093684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.093684 (E_RNA) where: Base-Base interactions energy: -187.863 where: short stacking energy: -66.371 Base-Backbone interact. energy: 1.414 local terms energy: -82.644914 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -16.912 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: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -242.768695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.768695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.768695 (E_RNA) where: Base-Base interactions energy: -164.949 where: short stacking energy: -64.286 Base-Backbone interact. energy: -0.112 local terms energy: -77.707302 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -12.888 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: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -229.528653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.528653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.528653 (E_RNA) where: Base-Base interactions energy: -151.299 where: short stacking energy: -58.720 Base-Backbone interact. energy: -1.028 local terms energy: -77.201754 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -12.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -230.539351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.539351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.539351 (E_RNA) where: Base-Base interactions energy: -149.267 where: short stacking energy: -69.975 Base-Backbone interact. energy: -0.571 local terms energy: -80.701159 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -22.312 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: 9 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -199.126072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.126072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.126072 (E_RNA) where: Base-Base interactions energy: -132.501 where: short stacking energy: -45.173 Base-Backbone interact. energy: -0.254 local terms energy: -66.370904 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -14.002 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -10.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -105.687950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.687950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.687950 (E_RNA) where: Base-Base interactions energy: -47.858 where: short stacking energy: -35.653 Base-Backbone interact. energy: 0.148 local terms energy: -57.977461 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -6.052 tors. eta vs tors. theta energy: -5.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -95.755853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.755853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.755853 (E_RNA) where: Base-Base interactions energy: -44.952 where: short stacking energy: -24.143 Base-Backbone interact. energy: 0.053 local terms energy: -50.857492 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -11.048 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: 3.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -83.397120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.397120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.397120 (E_RNA) where: Base-Base interactions energy: -30.890 where: short stacking energy: -15.723 Base-Backbone interact. energy: -1.278 local terms energy: -51.228946 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -10.439 flat angles P-C4'-P energy: -6.157 tors. eta vs tors. theta energy: -0.492 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: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -76.418393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.418393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.418393 (E_RNA) where: Base-Base interactions energy: -28.676 where: short stacking energy: -18.297 Base-Backbone interact. energy: -0.764 local terms energy: -46.979075 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -5.346 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: 2.201 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: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -279.241341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.241341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.241341 (E_RNA) where: Base-Base interactions energy: -192.745 where: short stacking energy: -73.507 Base-Backbone interact. energy: -0.004 local terms energy: -86.492364 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -18.703 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: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -277.201584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.201584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.201584 (E_RNA) where: Base-Base interactions energy: -200.928 where: short stacking energy: -71.301 Base-Backbone interact. energy: -0.024 local terms energy: -76.250334 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -13.857 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -17.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -237.943476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.943476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.943476 (E_RNA) where: Base-Base interactions energy: -152.167 where: short stacking energy: -54.449 Base-Backbone interact. energy: -0.194 local terms energy: -85.582003 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -18.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -221.274024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.274024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.274024 (E_RNA) where: Base-Base interactions energy: -149.793 where: short stacking energy: -58.581 Base-Backbone interact. energy: -0.807 local terms energy: -70.674237 where: bonds (distance) C4'-P energy: -12.439 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: -17.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -237.456552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.456552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.456552 (E_RNA) where: Base-Base interactions energy: -167.014 where: short stacking energy: -57.711 Base-Backbone interact. energy: -0.022 local terms energy: -70.420250 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -11.531 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: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -204.604243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.604243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.604243 (E_RNA) where: Base-Base interactions energy: -137.126 where: short stacking energy: -52.657 Base-Backbone interact. energy: -0.305 local terms energy: -67.173364 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -8.074 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: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -100.449733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.449733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.449733 (E_RNA) where: Base-Base interactions energy: -45.010 where: short stacking energy: -27.941 Base-Backbone interact. energy: -0.246 local terms energy: -55.194164 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -12.320 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -5.544 tors. eta vs tors. theta energy: -2.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -96.806413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.806413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.806413 (E_RNA) where: Base-Base interactions energy: -42.101 where: short stacking energy: -25.812 Base-Backbone interact. energy: -0.140 local terms energy: -54.565764 where: bonds (distance) C4'-P energy: -8.890 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -13.246 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: 0.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -87.128335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.128335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.128335 (E_RNA) where: Base-Base interactions energy: -31.430 where: short stacking energy: -16.072 Base-Backbone interact. energy: -2.221 local terms energy: -53.477656 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -10.821 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: 4.145 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: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -111.906753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.906753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.906753 (E_RNA) where: Base-Base interactions energy: -47.742 where: short stacking energy: -30.157 Base-Backbone interact. energy: 0.691 local terms energy: -64.856237 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -5.027 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: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -272.939090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.939090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.939090 (E_RNA) where: Base-Base interactions energy: -195.611 where: short stacking energy: -79.066 Base-Backbone interact. energy: -0.583 local terms energy: -76.744863 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -16.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -240.788722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.788722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.788722 (E_RNA) where: Base-Base interactions energy: -168.245 where: short stacking energy: -64.555 Base-Backbone interact. energy: 0.065 local terms energy: -72.607896 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -13.710 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -11.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -277.023402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.023402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.023402 (E_RNA) where: Base-Base interactions energy: -190.936 where: short stacking energy: -71.573 Base-Backbone interact. energy: -0.224 local terms energy: -85.863831 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -19.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -229.849845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.849845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.849845 (E_RNA) where: Base-Base interactions energy: -150.638 where: short stacking energy: -51.137 Base-Backbone interact. energy: -0.233 local terms energy: -78.978536 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -13.333 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: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -215.985521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.985521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.985521 (E_RNA) where: Base-Base interactions energy: -155.827 where: short stacking energy: -54.156 Base-Backbone interact. energy: -0.202 local terms energy: -59.956165 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -10.871 flat angles P-C4'-P energy: -7.204 tors. eta vs tors. theta energy: -8.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -109.684256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.684256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.684256 (E_RNA) where: Base-Base interactions energy: -39.712 where: short stacking energy: -29.975 Base-Backbone interact. energy: -0.149 local terms energy: -69.824011 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -7.070 tors. eta vs tors. theta energy: -7.964 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: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -191.467847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.467847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.467847 (E_RNA) where: Base-Base interactions energy: -122.222 where: short stacking energy: -46.323 Base-Backbone interact. energy: -0.489 local terms energy: -68.756487 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -10.783 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -11.710 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: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -98.032759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.032759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.032759 (E_RNA) where: Base-Base interactions energy: -44.641 where: short stacking energy: -31.278 Base-Backbone interact. energy: -0.054 local terms energy: -53.337607 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -13.460 flat angles C4'-P-C4' energy: -10.421 flat angles P-C4'-P energy: -8.099 tors. eta vs tors. theta energy: -6.159 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: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -84.714503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.714503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.714503 (E_RNA) where: Base-Base interactions energy: -36.996 where: short stacking energy: -32.206 Base-Backbone interact. energy: 1.320 local terms energy: -49.039406 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -14.773 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -4.272 tors. eta vs tors. theta energy: -0.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -75.141226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.141226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.141226 (E_RNA) where: Base-Base interactions energy: -18.894 where: short stacking energy: -19.494 Base-Backbone interact. energy: -0.223 local terms energy: -56.024604 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -11.400 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -2.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -280.993758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.993758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.993758 (E_RNA) where: Base-Base interactions energy: -198.009 where: short stacking energy: -71.631 Base-Backbone interact. energy: 0.191 local terms energy: -83.176363 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -18.211 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: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -257.090179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.090179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.090179 (E_RNA) where: Base-Base interactions energy: -174.583 where: short stacking energy: -62.040 Base-Backbone interact. energy: -1.535 local terms energy: -80.971435 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -15.096 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -15.480 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: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -267.401396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.401396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.401396 (E_RNA) where: Base-Base interactions energy: -189.830 where: short stacking energy: -71.019 Base-Backbone interact. energy: -0.008 local terms energy: -77.563933 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -17.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -227.856283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.856283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.856283 (E_RNA) where: Base-Base interactions energy: -153.093 where: short stacking energy: -48.083 Base-Backbone interact. energy: -0.388 local terms energy: -74.375194 where: bonds (distance) C4'-P energy: -12.659 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -17.064 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: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -237.448468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.448468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.448468 (E_RNA) where: Base-Base interactions energy: -153.451 where: short stacking energy: -61.547 Base-Backbone interact. energy: -0.053 local terms energy: -83.944714 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -14.553 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -21.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -112.597692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.597692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.597692 (E_RNA) where: Base-Base interactions energy: -44.468 where: short stacking energy: -42.362 Base-Backbone interact. energy: -0.005 local terms energy: -68.124902 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -11.456 flat angles C4'-P-C4' energy: -12.111 flat angles P-C4'-P energy: -6.846 tors. eta vs tors. theta energy: -17.430 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: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -194.876057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.876057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.876057 (E_RNA) where: Base-Base interactions energy: -112.730 where: short stacking energy: -51.427 Base-Backbone interact. energy: -0.034 local terms energy: -82.112152 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -18.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -87.591217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.591217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.591217 (E_RNA) where: Base-Base interactions energy: -26.935 where: short stacking energy: -25.578 Base-Backbone interact. energy: -0.048 local terms energy: -60.608276 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -10.456 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -4.777 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: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -91.442891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.442891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.442891 (E_RNA) where: Base-Base interactions energy: -38.692 where: short stacking energy: -12.104 Base-Backbone interact. energy: -0.023 local terms energy: -52.728337 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -11.703 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: 2.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -99.605503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.605503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.605503 (E_RNA) where: Base-Base interactions energy: -43.888 where: short stacking energy: -23.934 Base-Backbone interact. energy: -0.437 local terms energy: -55.280843 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -14.168 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -7.896 tors. eta vs tors. theta energy: -3.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -278.366312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.366312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.366312 (E_RNA) where: Base-Base interactions energy: -192.560 where: short stacking energy: -71.032 Base-Backbone interact. energy: -0.090 local terms energy: -85.715973 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -17.507 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -16.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -272.323739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.323739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.323739 (E_RNA) where: Base-Base interactions energy: -193.104 where: short stacking energy: -67.398 Base-Backbone interact. energy: 2.453 local terms energy: -81.673087 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -14.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -255.187779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.187779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.187779 (E_RNA) where: Base-Base interactions energy: -165.238 where: short stacking energy: -62.019 Base-Backbone interact. energy: -0.728 local terms energy: -89.221086 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -18.189 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: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -231.256752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.256752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.256752 (E_RNA) where: Base-Base interactions energy: -160.960 where: short stacking energy: -51.742 Base-Backbone interact. energy: -1.627 local terms energy: -68.669668 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -10.139 flat angles C4'-P-C4' energy: -14.641 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -14.021 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: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -218.454473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.454473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.454473 (E_RNA) where: Base-Base interactions energy: -141.446 where: short stacking energy: -59.798 Base-Backbone interact. energy: 0.018 local terms energy: -77.027054 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -12.879 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -15.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -189.375279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.375279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.375279 (E_RNA) where: Base-Base interactions energy: -110.466 where: short stacking energy: -49.882 Base-Backbone interact. energy: -0.806 local terms energy: -78.103393 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -6.938 tors. eta vs tors. theta energy: -14.449 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: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -104.448718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.448718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.448718 (E_RNA) where: Base-Base interactions energy: -41.928 where: short stacking energy: -29.946 Base-Backbone interact. energy: -1.152 local terms energy: -61.369083 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -12.245 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -1.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -97.268479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.268479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.268479 (E_RNA) where: Base-Base interactions energy: -38.910 where: short stacking energy: -28.916 Base-Backbone interact. energy: -0.238 local terms energy: -58.120146 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -13.473 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -0.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -90.178142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.178142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.178142 (E_RNA) where: Base-Base interactions energy: -37.867 where: short stacking energy: -32.406 Base-Backbone interact. energy: -0.406 local terms energy: -51.904950 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -9.067 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -7.146 tors. eta vs tors. theta energy: -3.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -82.178946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.178946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.178946 (E_RNA) where: Base-Base interactions energy: -26.001 where: short stacking energy: -17.549 Base-Backbone interact. energy: -0.472 local terms energy: -55.705451 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -10.981 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: 2.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -281.150345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.150345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.150345 (E_RNA) where: Base-Base interactions energy: -196.708 where: short stacking energy: -80.068 Base-Backbone interact. energy: -0.007 local terms energy: -84.435729 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -17.882 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: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -271.367249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.367249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.367249 (E_RNA) where: Base-Base interactions energy: -192.588 where: short stacking energy: -73.305 Base-Backbone interact. energy: -0.063 local terms energy: -78.716814 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -15.053 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -17.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -239.935070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.935070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.935070 (E_RNA) where: Base-Base interactions energy: -163.259 where: short stacking energy: -59.509 Base-Backbone interact. energy: 0.653 local terms energy: -77.329546 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -18.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -213.859016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.859016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.859016 (E_RNA) where: Base-Base interactions energy: -139.268 where: short stacking energy: -54.488 Base-Backbone interact. energy: -0.084 local terms energy: -74.507459 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -9.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -217.302618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.302618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.302618 (E_RNA) where: Base-Base interactions energy: -143.069 where: short stacking energy: -54.184 Base-Backbone interact. energy: -0.171 local terms energy: -74.063256 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -7.915 tors. eta vs tors. theta energy: -12.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -190.641610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.641610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.641610 (E_RNA) where: Base-Base interactions energy: -123.458 where: short stacking energy: -52.353 Base-Backbone interact. energy: -1.161 local terms energy: -66.022040 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: -14.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -114.782698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.782698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.782698 (E_RNA) where: Base-Base interactions energy: -67.646 where: short stacking energy: -38.306 Base-Backbone interact. energy: 3.202 local terms energy: -50.339317 where: bonds (distance) C4'-P energy: -12.384 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: 0.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -85.246244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.246244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.246244 (E_RNA) where: Base-Base interactions energy: -27.556 where: short stacking energy: -27.556 Base-Backbone interact. energy: -0.134 local terms energy: -57.556929 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -11.864 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -0.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -79.809772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.809772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.809772 (E_RNA) where: Base-Base interactions energy: -33.512 where: short stacking energy: -18.942 Base-Backbone interact. energy: -0.790 local terms energy: -45.507976 where: bonds (distance) C4'-P energy: -9.432 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -5.403 tors. eta vs tors. theta energy: 0.868 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: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -91.594458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.594458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.594458 (E_RNA) where: Base-Base interactions energy: -43.223 where: short stacking energy: -28.123 Base-Backbone interact. energy: -0.498 local terms energy: -47.873492 where: bonds (distance) C4'-P energy: -11.481 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -4.108 tors. eta vs tors. theta energy: -1.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -268.988328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.988328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.988328 (E_RNA) where: Base-Base interactions energy: -188.534 where: short stacking energy: -76.424 Base-Backbone interact. energy: 2.223 local terms energy: -82.676964 where: bonds (distance) C4'-P energy: -12.070 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -20.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -268.861543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.861543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.861543 (E_RNA) where: Base-Base interactions energy: -191.901 where: short stacking energy: -70.931 Base-Backbone interact. energy: -0.033 local terms energy: -76.927475 where: bonds (distance) C4'-P energy: -10.695 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -16.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -240.680227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.680227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.680227 (E_RNA) where: Base-Base interactions energy: -169.154 where: short stacking energy: -63.528 Base-Backbone interact. energy: -1.398 local terms energy: -70.127880 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -11.751 flat angles C4'-P-C4' energy: -11.821 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -15.338 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: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -223.054593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.054593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.054593 (E_RNA) where: Base-Base interactions energy: -140.844 where: short stacking energy: -68.957 Base-Backbone interact. energy: -0.314 local terms energy: -81.897123 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -18.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -217.150263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.150263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.150263 (E_RNA) where: Base-Base interactions energy: -138.657 where: short stacking energy: -59.710 Base-Backbone interact. energy: -0.605 local terms energy: -77.888338 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -18.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -220.044170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.044170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.044170 (E_RNA) where: Base-Base interactions energy: -148.065 where: short stacking energy: -71.416 Base-Backbone interact. energy: 1.444 local terms energy: -73.423182 where: bonds (distance) C4'-P energy: -9.675 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -15.321 flat angles P-C4'-P energy: -7.728 tors. eta vs tors. theta energy: -24.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -133.486511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.486511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.486511 (E_RNA) where: Base-Base interactions energy: -67.139 where: short stacking energy: -27.472 Base-Backbone interact. energy: -0.052 local terms energy: -66.295800 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -2.223 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: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -84.665204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.665204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.665204 (E_RNA) where: Base-Base interactions energy: -26.600 where: short stacking energy: -23.227 Base-Backbone interact. energy: -0.138 local terms energy: -57.927387 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: 3.210 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: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -77.783151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.783151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.783151 (E_RNA) where: Base-Base interactions energy: -25.482 where: short stacking energy: -21.807 Base-Backbone interact. energy: 0.320 local terms energy: -52.621062 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -2.133 tors. eta vs tors. theta energy: 0.225 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: 407 Temperature: 1.350000 Total energy: -85.452286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.452286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.452286 (E_RNA) where: Base-Base interactions energy: -31.652 where: short stacking energy: -19.799 Base-Backbone interact. energy: -0.674 local terms energy: -53.126871 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -5.484 tors. eta vs tors. theta energy: 1.208 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: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -276.227136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.227136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.227136 (E_RNA) where: Base-Base interactions energy: -191.743 where: short stacking energy: -67.823 Base-Backbone interact. energy: -0.328 local terms energy: -84.155585 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -18.754 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: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -272.981126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.981126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.981126 (E_RNA) where: Base-Base interactions energy: -191.161 where: short stacking energy: -67.349 Base-Backbone interact. energy: -0.409 local terms energy: -81.411161 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -18.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -247.592347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.592347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.592347 (E_RNA) where: Base-Base interactions energy: -166.659 where: short stacking energy: -65.973 Base-Backbone interact. energy: -0.271 local terms energy: -80.662707 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -17.813 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: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -241.805617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.805617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.805617 (E_RNA) where: Base-Base interactions energy: -161.882 where: short stacking energy: -62.321 Base-Backbone interact. energy: -0.063 local terms energy: -79.860793 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -16.414 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: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -220.232171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.232171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.232171 (E_RNA) where: Base-Base interactions energy: -141.845 where: short stacking energy: -61.322 Base-Backbone interact. energy: -0.096 local terms energy: -78.292063 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -6.060 tors. eta vs tors. theta energy: -18.047 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: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -212.668688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.668688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.668688 (E_RNA) where: Base-Base interactions energy: -138.977 where: short stacking energy: -59.131 Base-Backbone interact. energy: -0.636 local terms energy: -73.055727 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -13.951 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: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -146.324099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.324099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.324099 (E_RNA) where: Base-Base interactions energy: -83.593 where: short stacking energy: -40.834 Base-Backbone interact. energy: 0.540 local terms energy: -63.271507 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -11.625 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -11.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -101.049972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.049972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.049972 (E_RNA) where: Base-Base interactions energy: -41.578 where: short stacking energy: -35.612 Base-Backbone interact. energy: -0.138 local terms energy: -59.333595 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -4.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -115.282556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.282556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.282556 (E_RNA) where: Base-Base interactions energy: -62.534 where: short stacking energy: -24.246 Base-Backbone interact. energy: 1.219 local terms energy: -53.968247 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -13.075 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: 1.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -81.802634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.802634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.802634 (E_RNA) where: Base-Base interactions energy: -29.878 where: short stacking energy: -24.589 Base-Backbone interact. energy: -0.534 local terms energy: -51.390673 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -15.801 flat angles C4'-P-C4' energy: -8.478 flat angles P-C4'-P energy: -10.134 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: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -285.542478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.542478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.542478 (E_RNA) where: Base-Base interactions energy: -204.739 where: short stacking energy: -76.910 Base-Backbone interact. energy: -0.028 local terms energy: -80.775533 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -18.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -261.241810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.241810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.241810 (E_RNA) where: Base-Base interactions energy: -176.741 where: short stacking energy: -68.337 Base-Backbone interact. energy: -0.114 local terms energy: -84.386875 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -19.979 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: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -261.636704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.636704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.636704 (E_RNA) where: Base-Base interactions energy: -185.882 where: short stacking energy: -64.782 Base-Backbone interact. energy: -0.268 local terms energy: -75.485867 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -16.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -246.625939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.625939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.625939 (E_RNA) where: Base-Base interactions energy: -163.685 where: short stacking energy: -56.150 Base-Backbone interact. energy: -0.802 local terms energy: -82.139131 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -16.359 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: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -207.928975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.928975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.928975 (E_RNA) where: Base-Base interactions energy: -134.016 where: short stacking energy: -43.880 Base-Backbone interact. energy: -0.346 local terms energy: -73.567301 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -13.784 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: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -211.939533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.939533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.939533 (E_RNA) where: Base-Base interactions energy: -129.893 where: short stacking energy: -62.951 Base-Backbone interact. energy: -0.369 local terms energy: -81.677573 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -14.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -177.197144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.197144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.197144 (E_RNA) where: Base-Base interactions energy: -114.918 where: short stacking energy: -47.999 Base-Backbone interact. energy: -1.235 local terms energy: -61.043484 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -13.571 flat angles C4'-P-C4' energy: -13.883 flat angles P-C4'-P energy: -1.868 tors. eta vs tors. theta energy: -14.653 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: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -86.019489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.019489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.019489 (E_RNA) where: Base-Base interactions energy: -27.911 where: short stacking energy: -27.899 Base-Backbone interact. energy: -0.402 local terms energy: -57.706306 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: 0.341 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: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -90.237700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.237700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.237700 (E_RNA) where: Base-Base interactions energy: -40.942 where: short stacking energy: -39.218 Base-Backbone interact. energy: 1.182 local terms energy: -50.477136 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -5.778 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -6.450 tors. eta vs tors. theta energy: -8.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -85.460783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.460783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.460783 (E_RNA) where: Base-Base interactions energy: -19.787 where: short stacking energy: -19.787 Base-Backbone interact. energy: -0.504 local terms energy: -65.169616 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -1.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -277.402966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.402966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.402966 (E_RNA) where: Base-Base interactions energy: -196.671 where: short stacking energy: -71.514 Base-Backbone interact. energy: 1.491 local terms energy: -82.222367 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -12.736 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -23.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -272.475785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.475785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.475785 (E_RNA) where: Base-Base interactions energy: -192.780 where: short stacking energy: -70.457 Base-Backbone interact. energy: -0.139 local terms energy: -79.556726 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -16.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -273.768431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.768431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.768431 (E_RNA) where: Base-Base interactions energy: -191.693 where: short stacking energy: -66.319 Base-Backbone interact. energy: 1.764 local terms energy: -83.839497 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -15.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -246.066519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.066519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.066519 (E_RNA) where: Base-Base interactions energy: -166.753 where: short stacking energy: -57.295 Base-Backbone interact. energy: -0.469 local terms energy: -78.844055 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -13.110 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: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -239.062809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.062809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.062809 (E_RNA) where: Base-Base interactions energy: -165.015 where: short stacking energy: -51.425 Base-Backbone interact. energy: 0.435 local terms energy: -74.482775 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -15.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -216.978195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.978195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.978195 (E_RNA) where: Base-Base interactions energy: -139.464 where: short stacking energy: -61.941 Base-Backbone interact. energy: -0.006 local terms energy: -77.508023 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -19.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -189.883777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.883777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.883777 (E_RNA) where: Base-Base interactions energy: -122.496 where: short stacking energy: -40.398 Base-Backbone interact. energy: -1.927 local terms energy: -65.460972 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -14.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -115.712820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.712820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.712820 (E_RNA) where: Base-Base interactions energy: -61.947 where: short stacking energy: -31.494 Base-Backbone interact. energy: 1.964 local terms energy: -55.730059 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -11.421 flat angles P-C4'-P energy: -10.503 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: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -87.598120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.598120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.598120 (E_RNA) where: Base-Base interactions energy: -29.484 where: short stacking energy: -21.435 Base-Backbone interact. energy: -0.458 local terms energy: -57.656142 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -1.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -90.558174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.558174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.558174 (E_RNA) where: Base-Base interactions energy: -27.726 where: short stacking energy: -16.816 Base-Backbone interact. energy: -0.029 local terms energy: -62.803429 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -9.085 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -3.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -278.540251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.540251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.540251 (E_RNA) where: Base-Base interactions energy: -187.586 where: short stacking energy: -76.352 Base-Backbone interact. energy: -0.012 local terms energy: -90.942605 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -20.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -278.234344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.234344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.234344 (E_RNA) where: Base-Base interactions energy: -199.077 where: short stacking energy: -49.968 Base-Backbone interact. energy: -0.650 local terms energy: -78.506553 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -13.312 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -20.709 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: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -254.813874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.813874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.813874 (E_RNA) where: Base-Base interactions energy: -174.221 where: short stacking energy: -69.086 Base-Backbone interact. energy: 1.071 local terms energy: -81.663425 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -14.641 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: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -256.168876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.168876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.168876 (E_RNA) where: Base-Base interactions energy: -172.844 where: short stacking energy: -62.319 Base-Backbone interact. energy: -1.157 local terms energy: -82.167632 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -18.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -255.397926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.397926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.397926 (E_RNA) where: Base-Base interactions energy: -173.089 where: short stacking energy: -67.420 Base-Backbone interact. energy: -0.915 local terms energy: -81.394074 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -19.570 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: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -204.451713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.451713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.451713 (E_RNA) where: Base-Base interactions energy: -136.840 where: short stacking energy: -53.028 Base-Backbone interact. energy: -0.188 local terms energy: -67.423413 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -7.733 tors. eta vs tors. theta energy: -12.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -213.978792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.978792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.978792 (E_RNA) where: Base-Base interactions energy: -147.661 where: short stacking energy: -44.116 Base-Backbone interact. energy: -0.682 local terms energy: -65.635393 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -12.363 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -7.052 tors. eta vs tors. theta energy: -15.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -136.627523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.627523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.627523 (E_RNA) where: Base-Base interactions energy: -77.113 where: short stacking energy: -35.773 Base-Backbone interact. energy: 1.582 local terms energy: -61.096344 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -9.031 flat angles P-C4'-P energy: -8.050 tors. eta vs tors. theta energy: -9.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -84.326801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.326801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.326801 (E_RNA) where: Base-Base interactions energy: -32.341 where: short stacking energy: -25.115 Base-Backbone interact. energy: -0.202 local terms energy: -51.783442 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -9.769 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: 0.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -82.380997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.380997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.380997 (E_RNA) where: Base-Base interactions energy: -19.508 where: short stacking energy: -19.508 Base-Backbone interact. energy: -0.335 local terms energy: -62.537505 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: 0.240 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: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -275.466871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.466871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.466871 (E_RNA) where: Base-Base interactions energy: -183.563 where: short stacking energy: -75.078 Base-Backbone interact. energy: 1.124 local terms energy: -93.027678 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -21.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -274.093301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.093301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.093301 (E_RNA) where: Base-Base interactions energy: -197.031 where: short stacking energy: -71.026 Base-Backbone interact. energy: -0.205 local terms energy: -76.857260 where: bonds (distance) C4'-P energy: -9.362 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -16.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -259.855452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.855452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.855452 (E_RNA) where: Base-Base interactions energy: -178.504 where: short stacking energy: -71.094 Base-Backbone interact. energy: -0.204 local terms energy: -81.148289 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -17.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -263.413922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.413922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.413922 (E_RNA) where: Base-Base interactions energy: -180.742 where: short stacking energy: -72.257 Base-Backbone interact. energy: -0.051 local terms energy: -82.621334 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -17.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -207.901029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.901029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.901029 (E_RNA) where: Base-Base interactions energy: -135.728 where: short stacking energy: -44.983 Base-Backbone interact. energy: -0.500 local terms energy: -71.672792 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -12.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -202.670091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.670091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.670091 (E_RNA) where: Base-Base interactions energy: -140.353 where: short stacking energy: -57.279 Base-Backbone interact. energy: -0.236 local terms energy: -62.081506 where: bonds (distance) C4'-P energy: -9.685 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -12.058 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -11.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -199.803495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.803495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.803495 (E_RNA) where: Base-Base interactions energy: -128.759 where: short stacking energy: -48.241 Base-Backbone interact. energy: -0.130 local terms energy: -70.914037 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -11.812 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: 412 Temperature: 1.250000 Total energy: -139.847234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.847234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.847234 (E_RNA) where: Base-Base interactions energy: -78.670 where: short stacking energy: -22.354 Base-Backbone interact. energy: -0.150 local terms energy: -61.027788 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -13.991 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -4.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -92.918379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.918379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.918379 (E_RNA) where: Base-Base interactions energy: -50.642 where: short stacking energy: -15.924 Base-Backbone interact. energy: -0.866 local terms energy: -41.409425 where: bonds (distance) C4'-P energy: -12.128 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -5.652 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: 3.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -86.551241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.551241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.551241 (E_RNA) where: Base-Base interactions energy: -33.362 where: short stacking energy: -18.392 Base-Backbone interact. energy: -1.085 local terms energy: -52.104551 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -13.890 flat angles C4'-P-C4' energy: -9.442 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: -7.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -266.676914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.676914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.676914 (E_RNA) where: Base-Base interactions energy: -190.600 where: short stacking energy: -74.137 Base-Backbone interact. energy: -0.272 local terms energy: -75.805140 where: bonds (distance) C4'-P energy: -11.979 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -13.501 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -19.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -269.894790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.894790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.894790 (E_RNA) where: Base-Base interactions energy: -188.054 where: short stacking energy: -68.785 Base-Backbone interact. energy: -0.020 local terms energy: -81.820637 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -12.754 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -17.690 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: 413 Temperature: 1.000000 Total energy: -257.198900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.198900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.198900 (E_RNA) where: Base-Base interactions energy: -169.827 where: short stacking energy: -69.539 Base-Backbone interact. energy: -1.107 local terms energy: -86.265151 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -19.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -266.991207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.991207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.991207 (E_RNA) where: Base-Base interactions energy: -186.527 where: short stacking energy: -66.370 Base-Backbone interact. energy: -0.622 local terms energy: -79.842200 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -15.270 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: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -209.754697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.754697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.754697 (E_RNA) where: Base-Base interactions energy: -142.753 where: short stacking energy: -49.603 Base-Backbone interact. energy: 0.411 local terms energy: -67.412256 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -11.778 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -12.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -175.232545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.232545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.232545 (E_RNA) where: Base-Base interactions energy: -118.595 where: short stacking energy: -47.270 Base-Backbone interact. energy: -0.206 local terms energy: -56.431467 where: bonds (distance) C4'-P energy: -12.237 bonds (distance) P-C4' energy: -10.193 flat angles C4'-P-C4' energy: -10.288 flat angles P-C4'-P energy: -6.612 tors. eta vs tors. theta energy: -17.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -192.729782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.729782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.729782 (E_RNA) where: Base-Base interactions energy: -125.228 where: short stacking energy: -50.338 Base-Backbone interact. energy: -0.357 local terms energy: -67.145221 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -7.207 tors. eta vs tors. theta energy: -7.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -159.809805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.809805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.809805 (E_RNA) where: Base-Base interactions energy: -91.295 where: short stacking energy: -45.385 Base-Backbone interact. energy: -0.294 local terms energy: -68.221032 where: bonds (distance) C4'-P energy: -11.663 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -10.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -82.701596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.701596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.701596 (E_RNA) where: Base-Base interactions energy: -30.714 where: short stacking energy: -23.927 Base-Backbone interact. energy: -0.503 local terms energy: -51.484224 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -12.633 flat angles P-C4'-P energy: -3.473 tors. eta vs tors. theta energy: -0.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -87.937109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.937109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.937109 (E_RNA) where: Base-Base interactions energy: -30.657 where: short stacking energy: -30.657 Base-Backbone interact. energy: -0.240 local terms energy: -57.040038 where: bonds (distance) C4'-P energy: -12.015 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -12.875 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -3.330 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: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -272.731827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.731827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.731827 (E_RNA) where: Base-Base interactions energy: -185.791 where: short stacking energy: -68.405 Base-Backbone interact. energy: -0.187 local terms energy: -86.753525 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -16.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -257.421673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.421673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.421673 (E_RNA) where: Base-Base interactions energy: -173.104 where: short stacking energy: -63.295 Base-Backbone interact. energy: -1.726 local terms energy: -82.591495 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -13.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -279.254346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.254346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.254346 (E_RNA) where: Base-Base interactions energy: -189.959 where: short stacking energy: -72.512 Base-Backbone interact. energy: -0.136 local terms energy: -89.158974 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -19.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -232.775636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.775636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.775636 (E_RNA) where: Base-Base interactions energy: -152.682 where: short stacking energy: -60.986 Base-Backbone interact. energy: -0.303 local terms energy: -79.791371 where: bonds (distance) C4'-P energy: -8.501 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -17.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -223.170477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.170477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.170477 (E_RNA) where: Base-Base interactions energy: -145.717 where: short stacking energy: -47.034 Base-Backbone interact. energy: -0.037 local terms energy: -77.416484 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -14.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -218.257339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.257339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.257339 (E_RNA) where: Base-Base interactions energy: -144.955 where: short stacking energy: -55.990 Base-Backbone interact. energy: 0.343 local terms energy: -73.645768 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -14.084 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: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -167.995441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.995441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.995441 (E_RNA) where: Base-Base interactions energy: -114.753 where: short stacking energy: -44.808 Base-Backbone interact. energy: -1.013 local terms energy: -52.230353 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -11.685 flat angles P-C4'-P energy: -4.578 tors. eta vs tors. theta energy: -5.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -149.585603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.585603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.585603 (E_RNA) where: Base-Base interactions energy: -84.370 where: short stacking energy: -45.932 Base-Backbone interact. energy: 1.077 local terms energy: -66.291979 where: bonds (distance) C4'-P energy: -11.558 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -11.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -96.858226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.858226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.858226 (E_RNA) where: Base-Base interactions energy: -46.197 where: short stacking energy: -25.083 Base-Backbone interact. energy: -1.371 local terms energy: -49.290803 where: bonds (distance) C4'-P energy: -12.416 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -5.435 tors. eta vs tors. theta energy: -0.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -84.095625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.095625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.095625 (E_RNA) where: Base-Base interactions energy: -31.603 where: short stacking energy: -24.810 Base-Backbone interact. energy: 1.263 local terms energy: -53.756320 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -7.218 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: 1.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -272.679100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.679100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.679100 (E_RNA) where: Base-Base interactions energy: -188.088 where: short stacking energy: -67.335 Base-Backbone interact. energy: 0.098 local terms energy: -84.689335 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -13.872 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: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -273.230284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.230284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.230284 (E_RNA) where: Base-Base interactions energy: -192.278 where: short stacking energy: -74.472 Base-Backbone interact. energy: -1.527 local terms energy: -79.424853 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -16.969 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: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -249.154821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.154821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.154821 (E_RNA) where: Base-Base interactions energy: -167.943 where: short stacking energy: -62.105 Base-Backbone interact. energy: -0.016 local terms energy: -81.195346 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -17.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -243.918933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.918933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.918933 (E_RNA) where: Base-Base interactions energy: -165.302 where: short stacking energy: -64.833 Base-Backbone interact. energy: -0.278 local terms energy: -78.339454 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -17.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -242.725402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.725402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.725402 (E_RNA) where: Base-Base interactions energy: -169.420 where: short stacking energy: -58.195 Base-Backbone interact. energy: -0.210 local terms energy: -73.095555 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -9.091 flat angles P-C4'-P energy: -8.957 tors. eta vs tors. theta energy: -15.444 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: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -224.562539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.562539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.562539 (E_RNA) where: Base-Base interactions energy: -155.721 where: short stacking energy: -64.602 Base-Backbone interact. energy: 0.339 local terms energy: -69.180986 where: bonds (distance) C4'-P energy: -11.863 bonds (distance) P-C4' energy: -14.558 flat angles C4'-P-C4' energy: -12.844 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -19.514 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: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -170.955611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.955611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.955611 (E_RNA) where: Base-Base interactions energy: -112.365 where: short stacking energy: -53.270 Base-Backbone interact. energy: -0.055 local terms energy: -58.535859 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -8.765 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -7.073 tors. eta vs tors. theta energy: -12.382 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: 415 Temperature: 1.250000 Total energy: -147.553848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.553848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.553848 (E_RNA) where: Base-Base interactions energy: -88.334 where: short stacking energy: -29.437 Base-Backbone interact. energy: -0.577 local terms energy: -58.642467 where: bonds (distance) C4'-P energy: -11.986 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -6.866 tors. eta vs tors. theta energy: -5.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -86.402344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.402344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.402344 (E_RNA) where: Base-Base interactions energy: -22.968 where: short stacking energy: -20.805 Base-Backbone interact. energy: -0.069 local terms energy: -63.365440 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -5.100 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: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -97.211668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.211668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.211668 (E_RNA) where: Base-Base interactions energy: -37.030 where: short stacking energy: -32.124 Base-Backbone interact. energy: -0.122 local terms energy: -60.059526 where: bonds (distance) C4'-P energy: -12.958 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -5.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -273.060362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.060362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.060362 (E_RNA) where: Base-Base interactions energy: -185.928 where: short stacking energy: -69.524 Base-Backbone interact. energy: -1.035 local terms energy: -86.097626 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -17.513 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: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -276.481513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.481513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.481513 (E_RNA) where: Base-Base interactions energy: -200.604 where: short stacking energy: -72.154 Base-Backbone interact. energy: -0.161 local terms energy: -75.716219 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -10.847 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -18.112 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: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -234.885518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.885518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.885518 (E_RNA) where: Base-Base interactions energy: -154.143 where: short stacking energy: -65.167 Base-Backbone interact. energy: -0.015 local terms energy: -80.727383 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -5.926 tors. eta vs tors. theta energy: -26.140 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: 416 Temperature: 1.050000 Total energy: -245.055574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.055574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.055574 (E_RNA) where: Base-Base interactions energy: -164.120 where: short stacking energy: -62.693 Base-Backbone interact. energy: -0.653 local terms energy: -80.283260 where: bonds (distance) C4'-P energy: -12.197 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -17.665 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: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -230.359986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.359986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.359986 (E_RNA) where: Base-Base interactions energy: -148.735 where: short stacking energy: -67.902 Base-Backbone interact. energy: -0.027 local terms energy: -81.597828 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -18.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -215.341690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.341690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.341690 (E_RNA) where: Base-Base interactions energy: -138.567 where: short stacking energy: -62.401 Base-Backbone interact. energy: -0.234 local terms energy: -76.540215 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -17.611 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: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -175.310129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.310129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.310129 (E_RNA) where: Base-Base interactions energy: -111.983 where: short stacking energy: -56.461 Base-Backbone interact. energy: 5.409 local terms energy: -68.735536 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -7.966 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -16.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -170.433658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.433658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.433658 (E_RNA) where: Base-Base interactions energy: -105.017 where: short stacking energy: -51.249 Base-Backbone interact. energy: -0.085 local terms energy: -65.331679 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -13.223 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -9.525 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: 416 Temperature: 1.300000 Total energy: -86.941388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.941388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.941388 (E_RNA) where: Base-Base interactions energy: -32.145 where: short stacking energy: -18.527 Base-Backbone interact. energy: -1.025 local terms energy: -53.771270 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: 6.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -77.210294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.210294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.210294 (E_RNA) where: Base-Base interactions energy: -28.290 where: short stacking energy: -18.183 Base-Backbone interact. energy: -0.142 local terms energy: -48.777953 where: bonds (distance) C4'-P energy: -8.332 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -13.213 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: 0.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -275.865108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.865108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.865108 (E_RNA) where: Base-Base interactions energy: -192.132 where: short stacking energy: -72.466 Base-Backbone interact. energy: -0.492 local terms energy: -83.240773 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -15.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -282.126073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.126073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.126073 (E_RNA) where: Base-Base interactions energy: -206.371 where: short stacking energy: -65.715 Base-Backbone interact. energy: -0.424 local terms energy: -75.330593 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -17.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -235.013618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.013618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.013618 (E_RNA) where: Base-Base interactions energy: -150.301 where: short stacking energy: -64.519 Base-Backbone interact. energy: -0.108 local terms energy: -84.605002 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -11.465 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -20.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -249.265099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.265099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.265099 (E_RNA) where: Base-Base interactions energy: -173.748 where: short stacking energy: -67.006 Base-Backbone interact. energy: -0.051 local terms energy: -75.465932 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -13.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -229.270463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.270463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.270463 (E_RNA) where: Base-Base interactions energy: -151.910 where: short stacking energy: -62.937 Base-Backbone interact. energy: -0.687 local terms energy: -76.673947 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -14.196 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -16.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -213.494010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.494010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.494010 (E_RNA) where: Base-Base interactions energy: -136.254 where: short stacking energy: -55.409 Base-Backbone interact. energy: -0.234 local terms energy: -77.006606 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -16.563 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: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -174.242207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.242207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.242207 (E_RNA) where: Base-Base interactions energy: -106.454 where: short stacking energy: -46.739 Base-Backbone interact. energy: -0.518 local terms energy: -67.270428 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -11.991 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -11.098 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: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -146.191795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.191795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.191795 (E_RNA) where: Base-Base interactions energy: -94.404 where: short stacking energy: -40.366 Base-Backbone interact. energy: 0.128 local terms energy: -51.915605 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -12.281 flat angles P-C4'-P energy: -2.673 tors. eta vs tors. theta energy: -5.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -95.531073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.531073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.531073 (E_RNA) where: Base-Base interactions energy: -36.585 where: short stacking energy: -23.067 Base-Backbone interact. energy: -1.101 local terms energy: -57.845111 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -9.448 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -3.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -84.016506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.016506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.016506 (E_RNA) where: Base-Base interactions energy: -30.637 where: short stacking energy: -30.616 Base-Backbone interact. energy: -0.344 local terms energy: -53.035869 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -12.922 flat angles C4'-P-C4' energy: -12.186 flat angles P-C4'-P energy: -8.032 tors. eta vs tors. theta energy: -2.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -284.831455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.831455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.831455 (E_RNA) where: Base-Base interactions energy: -197.804 where: short stacking energy: -48.924 Base-Backbone interact. energy: 0.419 local terms energy: -87.446747 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -18.852 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: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -270.679883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.679883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.679883 (E_RNA) where: Base-Base interactions energy: -187.569 where: short stacking energy: -67.664 Base-Backbone interact. energy: -0.492 local terms energy: -82.618462 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -16.294 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: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -261.895547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.895547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.895547 (E_RNA) where: Base-Base interactions energy: -179.099 where: short stacking energy: -65.877 Base-Backbone interact. energy: -0.193 local terms energy: -82.604431 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -15.071 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: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -229.561249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.561249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.561249 (E_RNA) where: Base-Base interactions energy: -149.089 where: short stacking energy: -70.638 Base-Backbone interact. energy: -0.601 local terms energy: -79.871889 where: bonds (distance) C4'-P energy: -11.952 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -20.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -212.524054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.524054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.524054 (E_RNA) where: Base-Base interactions energy: -131.096 where: short stacking energy: -55.453 Base-Backbone interact. energy: -0.057 local terms energy: -81.370926 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -13.611 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -17.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -197.299729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.299729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.299729 (E_RNA) where: Base-Base interactions energy: -124.574 where: short stacking energy: -39.242 Base-Backbone interact. energy: -0.156 local terms energy: -72.569116 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -12.670 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -9.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -130.913883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.913883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.913883 (E_RNA) where: Base-Base interactions energy: -69.068 where: short stacking energy: -30.990 Base-Backbone interact. energy: -0.222 local terms energy: -61.623197 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -7.080 tors. eta vs tors. theta energy: -1.267 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: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -145.380565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.380565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.380565 (E_RNA) where: Base-Base interactions energy: -94.935 where: short stacking energy: -36.430 Base-Backbone interact. energy: -0.758 local terms energy: -49.687502 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -10.066 flat angles P-C4'-P energy: -7.784 tors. eta vs tors. theta energy: 0.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -90.987387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.987387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.987387 (E_RNA) where: Base-Base interactions energy: -25.552 where: short stacking energy: -18.349 Base-Backbone interact. energy: -0.623 local terms energy: -64.812295 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -0.707 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: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -113.173874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.173874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.173874 (E_RNA) where: Base-Base interactions energy: -61.169 where: short stacking energy: -35.410 Base-Backbone interact. energy: 1.230 local terms energy: -53.235532 where: bonds (distance) C4'-P energy: -11.319 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -10.893 flat angles P-C4'-P energy: -11.630 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: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -282.785951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.785951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.785951 (E_RNA) where: Base-Base interactions energy: -202.265 where: short stacking energy: -71.337 Base-Backbone interact. energy: -0.480 local terms energy: -80.041078 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -19.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -269.409860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.409860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.409860 (E_RNA) where: Base-Base interactions energy: -188.740 where: short stacking energy: -74.776 Base-Backbone interact. energy: 1.071 local terms energy: -81.740498 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -15.343 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: 419 Temperature: 1.000000 Total energy: -245.881597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.881597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.881597 (E_RNA) where: Base-Base interactions energy: -174.768 where: short stacking energy: -65.942 Base-Backbone interact. energy: -0.233 local terms energy: -70.880449 where: bonds (distance) C4'-P energy: -12.503 bonds (distance) P-C4' energy: -12.582 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -12.369 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: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -218.412089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.412089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.412089 (E_RNA) where: Base-Base interactions energy: -140.723 where: short stacking energy: -57.311 Base-Backbone interact. energy: -0.307 local terms energy: -77.381691 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -6.800 tors. eta vs tors. theta energy: -14.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -216.391009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.391009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.391009 (E_RNA) where: Base-Base interactions energy: -139.676 where: short stacking energy: -60.886 Base-Backbone interact. energy: -0.615 local terms energy: -76.100258 where: bonds (distance) C4'-P energy: -10.537 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -16.731 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: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -210.647662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.647662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.647662 (E_RNA) where: Base-Base interactions energy: -142.703 where: short stacking energy: -49.723 Base-Backbone interact. energy: -0.355 local terms energy: -67.589889 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -10.393 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: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -147.631113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.631113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.631113 (E_RNA) where: Base-Base interactions energy: -84.576 where: short stacking energy: -29.683 Base-Backbone interact. energy: -0.368 local terms energy: -62.687864 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -8.174 tors. eta vs tors. theta energy: 1.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -151.874151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.874151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.874151 (E_RNA) where: Base-Base interactions energy: -89.988 where: short stacking energy: -44.518 Base-Backbone interact. energy: -0.318 local terms energy: -61.567981 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -12.085 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -8.450 tors. eta vs tors. theta energy: -9.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -105.516341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.516341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.516341 (E_RNA) where: Base-Base interactions energy: -47.678 where: short stacking energy: -21.927 Base-Backbone interact. energy: -0.153 local terms energy: -57.684657 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -14.601 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -4.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -76.876014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.876014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.876014 (E_RNA) where: Base-Base interactions energy: -24.393 where: short stacking energy: -17.971 Base-Backbone interact. energy: -1.350 local terms energy: -51.133271 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -10.901 flat angles P-C4'-P energy: -6.224 tors. eta vs tors. theta energy: -3.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -272.309142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.309142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.309142 (E_RNA) where: Base-Base interactions energy: -190.589 where: short stacking energy: -71.353 Base-Backbone interact. energy: 1.032 local terms energy: -82.752327 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -17.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -271.573239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.573239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.573239 (E_RNA) where: Base-Base interactions energy: -190.091 where: short stacking energy: -77.094 Base-Backbone interact. energy: 0.793 local terms energy: -82.275709 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -17.024 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: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -219.671456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.671456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.671456 (E_RNA) where: Base-Base interactions energy: -143.955 where: short stacking energy: -56.670 Base-Backbone interact. energy: -0.060 local terms energy: -75.655926 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -12.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -242.038261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.038261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.038261 (E_RNA) where: Base-Base interactions energy: -168.900 where: short stacking energy: -61.698 Base-Backbone interact. energy: -0.231 local terms energy: -72.907130 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -13.793 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -17.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -212.427382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.427382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.427382 (E_RNA) where: Base-Base interactions energy: -142.653 where: short stacking energy: -52.386 Base-Backbone interact. energy: -0.479 local terms energy: -69.295619 where: bonds (distance) C4'-P energy: -11.277 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -13.539 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -17.196 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: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -219.490864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.490864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.490864 (E_RNA) where: Base-Base interactions energy: -147.822 where: short stacking energy: -59.547 Base-Backbone interact. energy: -0.185 local terms energy: -71.483995 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -18.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -105.095171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.095171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.095171 (E_RNA) where: Base-Base interactions energy: -44.688 where: short stacking energy: -28.734 Base-Backbone interact. energy: 0.388 local terms energy: -60.794719 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -7.446 tors. eta vs tors. theta energy: -6.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -88.957309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.957309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.957309 (E_RNA) where: Base-Base interactions energy: -36.215 where: short stacking energy: -25.002 Base-Backbone interact. energy: -0.160 local terms energy: -52.581838 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -12.936 flat angles P-C4'-P energy: -6.068 tors. eta vs tors. theta energy: -6.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -90.304938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.304938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.304938 (E_RNA) where: Base-Base interactions energy: -35.063 where: short stacking energy: -20.707 Base-Backbone interact. energy: -0.869 local terms energy: -54.373067 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -10.223 flat angles P-C4'-P energy: -7.211 tors. eta vs tors. theta energy: -4.709 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: 10, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -80.790809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.790809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.790809 (E_RNA) where: Base-Base interactions energy: -27.374 where: short stacking energy: -20.892 Base-Backbone interact. energy: -0.429 local terms energy: -52.987649 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: 0.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -276.103637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.103637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.103637 (E_RNA) where: Base-Base interactions energy: -196.604 where: short stacking energy: -75.156 Base-Backbone interact. energy: -0.014 local terms energy: -79.486152 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -18.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -258.300565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.300565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.300565 (E_RNA) where: Base-Base interactions energy: -180.090 where: short stacking energy: -73.068 Base-Backbone interact. energy: -0.149 local terms energy: -78.061640 where: bonds (distance) C4'-P energy: -9.524 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -16.112 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: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -247.380144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.380144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.380144 (E_RNA) where: Base-Base interactions energy: -165.809 where: short stacking energy: -72.417 Base-Backbone interact. energy: 0.649 local terms energy: -82.220262 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -20.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -227.351014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.351014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.351014 (E_RNA) where: Base-Base interactions energy: -153.993 where: short stacking energy: -60.930 Base-Backbone interact. energy: -0.265 local terms energy: -73.092289 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -7.075 tors. eta vs tors. theta energy: -16.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -237.402219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.402219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.402219 (E_RNA) where: Base-Base interactions energy: -164.310 where: short stacking energy: -65.232 Base-Backbone interact. energy: -0.523 local terms energy: -72.569176 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -13.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -222.426063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.426063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.426063 (E_RNA) where: Base-Base interactions energy: -145.132 where: short stacking energy: -61.340 Base-Backbone interact. energy: -0.163 local terms energy: -77.131377 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -9.778 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -18.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -108.392433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.392433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.392433 (E_RNA) where: Base-Base interactions energy: -38.275 where: short stacking energy: -38.275 Base-Backbone interact. energy: -0.161 local terms energy: -69.956352 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -11.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -89.702830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.702830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.702830 (E_RNA) where: Base-Base interactions energy: -36.859 where: short stacking energy: -33.575 Base-Backbone interact. energy: -0.138 local terms energy: -52.705499 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -8.446 flat angles P-C4'-P energy: -8.392 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: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -102.240647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.240647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.240647 (E_RNA) where: Base-Base interactions energy: -44.630 where: short stacking energy: -25.997 Base-Backbone interact. energy: -0.123 local terms energy: -57.487525 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -14.048 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -0.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -77.609792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.609792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.609792 (E_RNA) where: Base-Base interactions energy: -22.390 where: short stacking energy: -22.390 Base-Backbone interact. energy: 0.024 local terms energy: -55.243081 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -4.861 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: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -276.991338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.991338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.991338 (E_RNA) where: Base-Base interactions energy: -188.077 where: short stacking energy: -74.216 Base-Backbone interact. energy: 0.229 local terms energy: -89.143728 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -19.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -273.070684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.070684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.070684 (E_RNA) where: Base-Base interactions energy: -197.515 where: short stacking energy: -69.010 Base-Backbone interact. energy: 0.323 local terms energy: -75.879207 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -17.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -236.745616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.745616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.745616 (E_RNA) where: Base-Base interactions energy: -148.285 where: short stacking energy: -66.181 Base-Backbone interact. energy: -0.182 local terms energy: -88.278040 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -12.766 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: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -229.010568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.010568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.010568 (E_RNA) where: Base-Base interactions energy: -138.069 where: short stacking energy: -53.500 Base-Backbone interact. energy: -0.053 local terms energy: -90.889020 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -19.393 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: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -251.084817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.084817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.084817 (E_RNA) where: Base-Base interactions energy: -173.520 where: short stacking energy: -61.017 Base-Backbone interact. energy: -0.297 local terms energy: -77.267941 where: bonds (distance) C4'-P energy: -10.998 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -18.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -197.241789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.241789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.241789 (E_RNA) where: Base-Base interactions energy: -125.253 where: short stacking energy: -50.394 Base-Backbone interact. energy: -0.030 local terms energy: -71.958641 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -11.458 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -15.210 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: 422 Temperature: 1.200000 Total energy: -100.654574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.654574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.654574 (E_RNA) where: Base-Base interactions energy: -38.469 where: short stacking energy: -24.320 Base-Backbone interact. energy: -0.852 local terms energy: -61.333587 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -14.558 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -10.828 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: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -89.889307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.889307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.889307 (E_RNA) where: Base-Base interactions energy: -29.059 where: short stacking energy: -28.917 Base-Backbone interact. energy: -0.038 local terms energy: -60.792029 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -2.864 tors. eta vs tors. theta energy: -5.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -96.215943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.215943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.215943 (E_RNA) where: Base-Base interactions energy: -31.056 where: short stacking energy: -30.080 Base-Backbone interact. energy: -0.032 local terms energy: -65.128255 where: bonds (distance) C4'-P energy: -9.282 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -8.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -96.086027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.086027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.086027 (E_RNA) where: Base-Base interactions energy: -43.036 where: short stacking energy: -30.670 Base-Backbone interact. energy: -0.911 local terms energy: -52.139221 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -13.536 flat angles C4'-P-C4' energy: -7.645 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -5.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -271.763636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.763636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.763636 (E_RNA) where: Base-Base interactions energy: -190.892 where: short stacking energy: -70.543 Base-Backbone interact. energy: -0.075 local terms energy: -80.796161 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -19.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -277.419531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.419531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.419531 (E_RNA) where: Base-Base interactions energy: -193.379 where: short stacking energy: -60.114 Base-Backbone interact. energy: -0.279 local terms energy: -83.761292 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -19.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -225.075740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.075740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.075740 (E_RNA) where: Base-Base interactions energy: -138.196 where: short stacking energy: -65.636 Base-Backbone interact. energy: -0.566 local terms energy: -86.313280 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -13.003 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -18.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -253.183241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.183241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.183241 (E_RNA) where: Base-Base interactions energy: -170.143 where: short stacking energy: -71.017 Base-Backbone interact. energy: -0.674 local terms energy: -82.365704 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -19.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -224.721430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.721430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.721430 (E_RNA) where: Base-Base interactions energy: -149.222 where: short stacking energy: -60.707 Base-Backbone interact. energy: -0.344 local terms energy: -75.155990 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -7.202 tors. eta vs tors. theta energy: -16.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -179.404180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.404180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.404180 (E_RNA) where: Base-Base interactions energy: -100.336 where: short stacking energy: -48.299 Base-Backbone interact. energy: -0.540 local terms energy: -78.527822 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -12.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -110.242295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.242295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.242295 (E_RNA) where: Base-Base interactions energy: -44.012 where: short stacking energy: -32.067 Base-Backbone interact. energy: -0.198 local terms energy: -66.031808 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -13.504 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: -11.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -101.084496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.084496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.084496 (E_RNA) where: Base-Base interactions energy: -37.760 where: short stacking energy: -35.382 Base-Backbone interact. energy: -0.151 local terms energy: -63.173274 where: bonds (distance) C4'-P energy: -10.525 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -11.161 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -11.044 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: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -102.542239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.542239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.542239 (E_RNA) where: Base-Base interactions energy: -47.213 where: short stacking energy: -37.856 Base-Backbone interact. energy: -0.844 local terms energy: -54.485023 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -13.046 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -2.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -89.909241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.909241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.909241 (E_RNA) where: Base-Base interactions energy: -34.840 where: short stacking energy: -23.862 Base-Backbone interact. energy: -0.600 local terms energy: -54.468463 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -10.756 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -1.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -279.124291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.124291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.124291 (E_RNA) where: Base-Base interactions energy: -198.941 where: short stacking energy: -67.212 Base-Backbone interact. energy: 0.384 local terms energy: -80.567413 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -14.929 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: -22.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -264.737693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.737693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.737693 (E_RNA) where: Base-Base interactions energy: -182.897 where: short stacking energy: -67.210 Base-Backbone interact. energy: 0.300 local terms energy: -82.140513 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -16.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -249.157149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.157149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.157149 (E_RNA) where: Base-Base interactions energy: -170.346 where: short stacking energy: -65.267 Base-Backbone interact. energy: -0.269 local terms energy: -78.541563 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -20.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -231.781353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.781353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.781353 (E_RNA) where: Base-Base interactions energy: -152.889 where: short stacking energy: -65.416 Base-Backbone interact. energy: -0.101 local terms energy: -78.791775 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -17.688 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: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -215.807839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.807839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.807839 (E_RNA) where: Base-Base interactions energy: -144.367 where: short stacking energy: -54.449 Base-Backbone interact. energy: 1.152 local terms energy: -72.593146 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -14.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -186.336554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.336554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.336554 (E_RNA) where: Base-Base interactions energy: -114.435 where: short stacking energy: -45.491 Base-Backbone interact. energy: -0.197 local terms energy: -71.705134 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -6.741 tors. eta vs tors. theta energy: -9.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -103.485283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.485283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.485283 (E_RNA) where: Base-Base interactions energy: -33.016 where: short stacking energy: -30.974 Base-Backbone interact. energy: -0.263 local terms energy: -70.206657 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -6.454 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: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -98.261459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.261459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.261459 (E_RNA) where: Base-Base interactions energy: -50.019 where: short stacking energy: -27.872 Base-Backbone interact. energy: -1.034 local terms energy: -47.208623 where: bonds (distance) C4'-P energy: -9.392 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: 3.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -87.304658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.304658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.304658 (E_RNA) where: Base-Base interactions energy: -34.580 where: short stacking energy: -26.734 Base-Backbone interact. energy: -0.113 local terms energy: -52.610909 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -14.073 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: 3.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -102.542239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.542239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.542239 (E_RNA) where: Base-Base interactions energy: -59.894 where: short stacking energy: -29.904 Base-Backbone interact. energy: 0.536 local terms energy: -43.184657 where: bonds (distance) C4'-P energy: -10.620 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -10.159 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -0.359 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: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -283.472560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.472560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.472560 (E_RNA) where: Base-Base interactions energy: -202.754 where: short stacking energy: -72.092 Base-Backbone interact. energy: -0.475 local terms energy: -80.244089 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -21.067 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: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -271.915094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.915094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.915094 (E_RNA) where: Base-Base interactions energy: -190.581 where: short stacking energy: -70.393 Base-Backbone interact. energy: 0.073 local terms energy: -81.407536 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -19.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -261.930862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.930862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.930862 (E_RNA) where: Base-Base interactions energy: -178.767 where: short stacking energy: -69.115 Base-Backbone interact. energy: -0.053 local terms energy: -83.111442 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -20.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -228.324076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.324076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.324076 (E_RNA) where: Base-Base interactions energy: -154.078 where: short stacking energy: -64.160 Base-Backbone interact. energy: -0.133 local terms energy: -74.113315 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -14.506 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -16.259 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: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -227.347386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.347386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.347386 (E_RNA) where: Base-Base interactions energy: -151.948 where: short stacking energy: -58.363 Base-Backbone interact. energy: -0.091 local terms energy: -75.309174 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -14.718 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: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -178.279282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.279282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.279282 (E_RNA) where: Base-Base interactions energy: -115.086 where: short stacking energy: -46.655 Base-Backbone interact. energy: -0.836 local terms energy: -62.357232 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -7.103 tors. eta vs tors. theta energy: -6.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -127.355740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.355740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.355740 (E_RNA) where: Base-Base interactions energy: -66.283 where: short stacking energy: -20.395 Base-Backbone interact. energy: 0.188 local terms energy: -61.261073 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -7.031 tors. eta vs tors. theta energy: -2.375 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: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -106.499327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.499327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.499327 (E_RNA) where: Base-Base interactions energy: -46.233 where: short stacking energy: -17.913 Base-Backbone interact. energy: 0.454 local terms energy: -60.720908 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: 0.934 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: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -85.482141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.482141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.482141 (E_RNA) where: Base-Base interactions energy: -27.103 where: short stacking energy: -24.604 Base-Backbone interact. energy: 0.492 local terms energy: -58.870479 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -12.592 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: 3.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -78.426772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.426772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.426772 (E_RNA) where: Base-Base interactions energy: -20.320 where: short stacking energy: -16.913 Base-Backbone interact. energy: -0.201 local terms energy: -57.905257 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -10.568 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: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -288.984270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.984270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.984270 (E_RNA) where: Base-Base interactions energy: -197.113 where: short stacking energy: -65.337 Base-Backbone interact. energy: -0.912 local terms energy: -90.959164 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -21.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -271.279840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.279840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.279840 (E_RNA) where: Base-Base interactions energy: -186.699 where: short stacking energy: -65.292 Base-Backbone interact. energy: 0.867 local terms energy: -85.448041 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -18.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -261.829782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.829782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.829782 (E_RNA) where: Base-Base interactions energy: -182.085 where: short stacking energy: -75.844 Base-Backbone interact. energy: -0.255 local terms energy: -79.490014 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -16.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -226.365973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.365973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.365973 (E_RNA) where: Base-Base interactions energy: -145.738 where: short stacking energy: -55.632 Base-Backbone interact. energy: -0.480 local terms energy: -80.148211 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -18.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -207.717946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.717946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.717946 (E_RNA) where: Base-Base interactions energy: -141.008 where: short stacking energy: -54.124 Base-Backbone interact. energy: -0.722 local terms energy: -65.987936 where: bonds (distance) C4'-P energy: -6.527 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -13.368 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: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -211.822405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.822405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.822405 (E_RNA) where: Base-Base interactions energy: -139.603 where: short stacking energy: -59.697 Base-Backbone interact. energy: -0.086 local terms energy: -72.133758 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -2.839 tors. eta vs tors. theta energy: -15.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -109.724649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.724649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.724649 (E_RNA) where: Base-Base interactions energy: -49.052 where: short stacking energy: -24.982 Base-Backbone interact. energy: -0.902 local terms energy: -59.770111 where: bonds (distance) C4'-P energy: -7.565 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -1.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -96.515040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.515040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.515040 (E_RNA) where: Base-Base interactions energy: -33.272 where: short stacking energy: -24.873 Base-Backbone interact. energy: -0.228 local terms energy: -63.015344 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -14.742 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -3.932 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: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -94.779355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.779355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.779355 (E_RNA) where: Base-Base interactions energy: -32.601 where: short stacking energy: -23.944 Base-Backbone interact. energy: 0.018 local terms energy: -62.196658 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -1.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -79.215492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.215492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.215492 (E_RNA) where: Base-Base interactions energy: -26.120 where: short stacking energy: -26.120 Base-Backbone interact. energy: -0.158 local terms energy: -52.937693 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -11.025 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -5.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -286.920460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.920460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.920460 (E_RNA) where: Base-Base interactions energy: -207.699 where: short stacking energy: -64.703 Base-Backbone interact. energy: 0.133 local terms energy: -79.355232 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -5.285 tors. eta vs tors. theta energy: -21.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -273.513732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.513732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.513732 (E_RNA) where: Base-Base interactions energy: -198.208 where: short stacking energy: -71.765 Base-Backbone interact. energy: -0.501 local terms energy: -74.804157 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -12.892 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: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -262.437265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.437265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.437265 (E_RNA) where: Base-Base interactions energy: -192.402 where: short stacking energy: -72.940 Base-Backbone interact. energy: -0.185 local terms energy: -69.850223 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -16.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -237.453942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.453942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.453942 (E_RNA) where: Base-Base interactions energy: -151.808 where: short stacking energy: -72.714 Base-Backbone interact. energy: 1.080 local terms energy: -86.726696 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -20.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -217.832083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.832083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.832083 (E_RNA) where: Base-Base interactions energy: -139.790 where: short stacking energy: -64.506 Base-Backbone interact. energy: -0.646 local terms energy: -77.396020 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -14.042 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: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -217.452900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.452900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.452900 (E_RNA) where: Base-Base interactions energy: -139.741 where: short stacking energy: -55.994 Base-Backbone interact. energy: -0.773 local terms energy: -76.938944 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -12.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -129.288050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.288050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.288050 (E_RNA) where: Base-Base interactions energy: -61.276 where: short stacking energy: -36.537 Base-Backbone interact. energy: -0.715 local terms energy: -67.297106 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -11.866 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -11.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -95.621393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.621393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.621393 (E_RNA) where: Base-Base interactions energy: -34.326 where: short stacking energy: -28.111 Base-Backbone interact. energy: 2.134 local terms energy: -63.429936 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -11.411 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -3.475 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: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -86.563234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.563234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.563234 (E_RNA) where: Base-Base interactions energy: -31.965 where: short stacking energy: -26.120 Base-Backbone interact. energy: -0.309 local terms energy: -54.289615 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -10.766 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -2.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -88.000043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.000043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.000043 (E_RNA) where: Base-Base interactions energy: -37.101 where: short stacking energy: -26.804 Base-Backbone interact. energy: -0.235 local terms energy: -50.664381 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -10.987 flat angles P-C4'-P energy: -6.320 tors. eta vs tors. theta energy: -3.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -289.904380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.904380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.904380 (E_RNA) where: Base-Base interactions energy: -206.856 where: short stacking energy: -74.798 Base-Backbone interact. energy: -0.726 local terms energy: -82.321808 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -19.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -277.710447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.710447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.710447 (E_RNA) where: Base-Base interactions energy: -201.176 where: short stacking energy: -63.812 Base-Backbone interact. energy: -0.865 local terms energy: -75.669633 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -12.139 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -19.908 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: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -268.569613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.569613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.569613 (E_RNA) where: Base-Base interactions energy: -184.803 where: short stacking energy: -66.551 Base-Backbone interact. energy: 0.125 local terms energy: -83.890942 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -18.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -228.686936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.686936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.686936 (E_RNA) where: Base-Base interactions energy: -152.156 where: short stacking energy: -65.613 Base-Backbone interact. energy: -0.628 local terms energy: -75.903035 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -15.291 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: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -227.326887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.326887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.326887 (E_RNA) where: Base-Base interactions energy: -146.166 where: short stacking energy: -56.620 Base-Backbone interact. energy: -2.390 local terms energy: -78.771377 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -15.556 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: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -219.366223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.366223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.366223 (E_RNA) where: Base-Base interactions energy: -141.494 where: short stacking energy: -62.017 Base-Backbone interact. energy: -0.184 local terms energy: -77.688063 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -13.819 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -20.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -129.551151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.551151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.551151 (E_RNA) where: Base-Base interactions energy: -68.398 where: short stacking energy: -28.351 Base-Backbone interact. energy: -0.302 local terms energy: -60.851349 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -13.859 flat angles P-C4'-P energy: -8.051 tors. eta vs tors. theta energy: -3.139 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: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -93.530468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.530468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.530468 (E_RNA) where: Base-Base interactions energy: -36.766 where: short stacking energy: -29.457 Base-Backbone interact. energy: -0.216 local terms energy: -56.548356 where: bonds (distance) C4'-P energy: -9.555 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -13.849 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -3.390 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: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -83.267872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.267872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.267872 (E_RNA) where: Base-Base interactions energy: -35.979 where: short stacking energy: -35.910 Base-Backbone interact. energy: -0.450 local terms energy: -46.839465 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -11.308 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -1.940 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: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -83.182820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.182820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.182820 (E_RNA) where: Base-Base interactions energy: -25.753 where: short stacking energy: -24.621 Base-Backbone interact. energy: -0.356 local terms energy: -57.073079 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -6.125 tors. eta vs tors. theta energy: -3.522 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: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -279.358973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.358973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.358973 (E_RNA) where: Base-Base interactions energy: -192.190 where: short stacking energy: -70.735 Base-Backbone interact. energy: -0.362 local terms energy: -86.807556 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -18.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -270.106675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.106675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.106675 (E_RNA) where: Base-Base interactions energy: -191.446 where: short stacking energy: -71.858 Base-Backbone interact. energy: 0.316 local terms energy: -78.976520 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -17.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -275.007464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.007464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.007464 (E_RNA) where: Base-Base interactions energy: -200.086 where: short stacking energy: -66.896 Base-Backbone interact. energy: -0.265 local terms energy: -74.656592 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -10.289 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -20.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -221.259973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.259973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.259973 (E_RNA) where: Base-Base interactions energy: -152.420 where: short stacking energy: -55.252 Base-Backbone interact. energy: -0.412 local terms energy: -68.427894 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -14.416 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -7.962 tors. eta vs tors. theta energy: -14.568 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: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -222.697862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.697862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.697862 (E_RNA) where: Base-Base interactions energy: -152.036 where: short stacking energy: -52.687 Base-Backbone interact. energy: -0.302 local terms energy: -70.360813 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -12.964 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -15.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -209.991866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.991866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.991866 (E_RNA) where: Base-Base interactions energy: -143.046 where: short stacking energy: -52.834 Base-Backbone interact. energy: -0.226 local terms energy: -66.720625 where: bonds (distance) C4'-P energy: -7.234 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -12.207 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -17.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -104.176490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.176490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.176490 (E_RNA) where: Base-Base interactions energy: -45.908 where: short stacking energy: -24.470 Base-Backbone interact. energy: 2.604 local terms energy: -60.872079 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -14.113 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -2.571 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: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -83.320193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.320193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.320193 (E_RNA) where: Base-Base interactions energy: -24.293 where: short stacking energy: -20.376 Base-Backbone interact. energy: -0.183 local terms energy: -58.843770 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -4.431 tors. eta vs tors. theta energy: -1.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -89.991083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.991083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.991083 (E_RNA) where: Base-Base interactions energy: -28.371 where: short stacking energy: -23.177 Base-Backbone interact. energy: -0.137 local terms energy: -61.482269 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -5.066 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: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -92.327204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.327204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.327204 (E_RNA) where: Base-Base interactions energy: -43.074 where: short stacking energy: -27.322 Base-Backbone interact. energy: -0.125 local terms energy: -49.127714 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -10.086 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -8.756 tors. eta vs tors. theta energy: -1.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -278.272821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.272821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.272821 (E_RNA) where: Base-Base interactions energy: -193.162 where: short stacking energy: -70.125 Base-Backbone interact. energy: -0.136 local terms energy: -84.975066 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -13.328 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: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -267.928750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.928750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.928750 (E_RNA) where: Base-Base interactions energy: -188.153 where: short stacking energy: -66.578 Base-Backbone interact. energy: 1.634 local terms energy: -81.409541 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -17.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -276.700708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.700708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.700708 (E_RNA) where: Base-Base interactions energy: -197.628 where: short stacking energy: -59.772 Base-Backbone interact. energy: 1.371 local terms energy: -80.442952 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -16.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -244.435056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.435056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.435056 (E_RNA) where: Base-Base interactions energy: -166.655 where: short stacking energy: -58.103 Base-Backbone interact. energy: -0.287 local terms energy: -77.493240 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -16.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -210.784922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.784922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.784922 (E_RNA) where: Base-Base interactions energy: -131.949 where: short stacking energy: -53.666 Base-Backbone interact. energy: -0.184 local terms energy: -78.651915 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -15.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -212.889173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.889173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.889173 (E_RNA) where: Base-Base interactions energy: -140.568 where: short stacking energy: -49.595 Base-Backbone interact. energy: -0.154 local terms energy: -72.167431 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -8.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -97.550881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.550881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.550881 (E_RNA) where: Base-Base interactions energy: -48.636 where: short stacking energy: -29.952 Base-Backbone interact. energy: -0.519 local terms energy: -48.395953 where: bonds (distance) C4'-P energy: -11.507 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -6.721 tors. eta vs tors. theta energy: 0.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -97.886369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.886369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.886369 (E_RNA) where: Base-Base interactions energy: -51.808 where: short stacking energy: -15.913 Base-Backbone interact. energy: -0.251 local terms energy: -45.827803 where: bonds (distance) C4'-P energy: -6.869 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -14.413 flat angles P-C4'-P energy: -12.527 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: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -87.348542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.348542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.348542 (E_RNA) where: Base-Base interactions energy: -29.816 where: short stacking energy: -27.973 Base-Backbone interact. energy: -0.406 local terms energy: -57.126155 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -6.389 tors. eta vs tors. theta energy: -0.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -81.811562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.811562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.811562 (E_RNA) where: Base-Base interactions energy: -26.883 where: short stacking energy: -18.907 Base-Backbone interact. energy: -0.077 local terms energy: -54.851707 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -11.767 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: 3.763 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: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -280.405366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.405366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.405366 (E_RNA) where: Base-Base interactions energy: -190.748 where: short stacking energy: -72.258 Base-Backbone interact. energy: -0.030 local terms energy: -89.626886 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -15.877 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: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -275.541822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.541822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.541822 (E_RNA) where: Base-Base interactions energy: -188.784 where: short stacking energy: -74.216 Base-Backbone interact. energy: -0.178 local terms energy: -86.579954 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -18.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -267.814267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.814267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.814267 (E_RNA) where: Base-Base interactions energy: -189.269 where: short stacking energy: -65.431 Base-Backbone interact. energy: -0.007 local terms energy: -78.538002 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -11.771 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -18.079 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: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -231.975237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.975237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.975237 (E_RNA) where: Base-Base interactions energy: -152.304 where: short stacking energy: -58.646 Base-Backbone interact. energy: -0.128 local terms energy: -79.543455 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -18.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -233.050491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.050491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.050491 (E_RNA) where: Base-Base interactions energy: -161.146 where: short stacking energy: -58.341 Base-Backbone interact. energy: 0.523 local terms energy: -72.427777 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -14.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -214.538657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.538657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.538657 (E_RNA) where: Base-Base interactions energy: -137.631 where: short stacking energy: -52.991 Base-Backbone interact. energy: -0.100 local terms energy: -76.807711 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -6.757 tors. eta vs tors. theta energy: -14.088 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: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -95.267571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.267571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.267571 (E_RNA) where: Base-Base interactions energy: -35.628 where: short stacking energy: -23.147 Base-Backbone interact. energy: -0.159 local terms energy: -59.480047 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -10.411 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -1.295 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: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -83.541431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.541431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.541431 (E_RNA) where: Base-Base interactions energy: -31.836 where: short stacking energy: -22.955 Base-Backbone interact. energy: -0.059 local terms energy: -51.646807 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -4.502 tors. eta vs tors. theta energy: 2.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -92.933206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.933206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.933206 (E_RNA) where: Base-Base interactions energy: -44.410 where: short stacking energy: -16.485 Base-Backbone interact. energy: -0.349 local terms energy: -48.174578 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -14.904 flat angles C4'-P-C4' energy: -9.366 flat angles P-C4'-P energy: -11.375 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: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -96.874128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.874128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.874128 (E_RNA) where: Base-Base interactions energy: -51.035 where: short stacking energy: -21.063 Base-Backbone interact. energy: -0.356 local terms energy: -45.483098 where: bonds (distance) C4'-P energy: -6.700 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: 3.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -278.992593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.992593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.992593 (E_RNA) where: Base-Base interactions energy: -191.506 where: short stacking energy: -70.874 Base-Backbone interact. energy: -0.505 local terms energy: -86.981838 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -16.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -264.019733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.019733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.019733 (E_RNA) where: Base-Base interactions energy: -180.719 where: short stacking energy: -73.986 Base-Backbone interact. energy: -0.212 local terms energy: -83.089303 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -14.370 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: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -273.175905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.175905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.175905 (E_RNA) where: Base-Base interactions energy: -200.721 where: short stacking energy: -67.639 Base-Backbone interact. energy: -0.111 local terms energy: -72.344068 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -12.842 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: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -229.595318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.595318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.595318 (E_RNA) where: Base-Base interactions energy: -149.246 where: short stacking energy: -58.419 Base-Backbone interact. energy: -1.733 local terms energy: -78.616018 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -12.004 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: 5, replica: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -224.326827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.326827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.326827 (E_RNA) where: Base-Base interactions energy: -155.227 where: short stacking energy: -53.024 Base-Backbone interact. energy: 1.994 local terms energy: -71.093815 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: -11.579 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: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -205.361719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.361719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.361719 (E_RNA) where: Base-Base interactions energy: -132.362 where: short stacking energy: -42.016 Base-Backbone interact. energy: -0.626 local terms energy: -72.373412 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -8.714 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: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -102.417673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.417673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.417673 (E_RNA) where: Base-Base interactions energy: -43.869 where: short stacking energy: -28.089 Base-Backbone interact. energy: -0.206 local terms energy: -58.343298 where: bonds (distance) C4'-P energy: -12.255 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -1.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -92.280623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.280623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.280623 (E_RNA) where: Base-Base interactions energy: -33.133 where: short stacking energy: -20.351 Base-Backbone interact. energy: -0.186 local terms energy: -58.962353 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -14.095 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: 2.707 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: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -92.447784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.447784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.447784 (E_RNA) where: Base-Base interactions energy: -27.850 where: short stacking energy: -27.465 Base-Backbone interact. energy: -0.135 local terms energy: -64.463080 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -7.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -83.245677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.245677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.245677 (E_RNA) where: Base-Base interactions energy: -36.614 where: short stacking energy: -19.194 Base-Backbone interact. energy: -0.168 local terms energy: -46.463722 where: bonds (distance) C4'-P energy: -11.253 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -0.522 tors. eta vs tors. theta energy: -3.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -280.697591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.697591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.697591 (E_RNA) where: Base-Base interactions energy: -199.320 where: short stacking energy: -76.751 Base-Backbone interact. energy: -0.055 local terms energy: -81.322538 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -19.895 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: 433 Temperature: 0.950000 Total energy: -267.145740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.145740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.145740 (E_RNA) where: Base-Base interactions energy: -191.898 where: short stacking energy: -69.380 Base-Backbone interact. energy: -0.005 local terms energy: -75.243267 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -12.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -269.552775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.552775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.552775 (E_RNA) where: Base-Base interactions energy: -184.987 where: short stacking energy: -68.852 Base-Backbone interact. energy: 0.710 local terms energy: -85.276210 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -17.537 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: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -225.106647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.106647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.106647 (E_RNA) where: Base-Base interactions energy: -141.708 where: short stacking energy: -65.731 Base-Backbone interact. energy: -0.107 local terms energy: -83.291367 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -20.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -210.217517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.217517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.217517 (E_RNA) where: Base-Base interactions energy: -144.749 where: short stacking energy: -39.165 Base-Backbone interact. energy: -0.486 local terms energy: -64.982324 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -7.619 tors. eta vs tors. theta energy: -5.659 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: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -211.741836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.741836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.741836 (E_RNA) where: Base-Base interactions energy: -133.738 where: short stacking energy: -55.061 Base-Backbone interact. energy: -1.366 local terms energy: -76.637394 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -16.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -105.368132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.368132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.368132 (E_RNA) where: Base-Base interactions energy: -38.320 where: short stacking energy: -34.087 Base-Backbone interact. energy: -0.058 local terms energy: -66.990228 where: bonds (distance) C4'-P energy: -12.771 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -7.979 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: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -98.893781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.893781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.893781 (E_RNA) where: Base-Base interactions energy: -35.152 where: short stacking energy: -28.193 Base-Backbone interact. energy: -0.154 local terms energy: -63.588084 where: bonds (distance) C4'-P energy: -10.455 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -3.060 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: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -87.298028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.298028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.298028 (E_RNA) where: Base-Base interactions energy: -33.012 where: short stacking energy: -33.012 Base-Backbone interact. energy: -0.069 local terms energy: -54.216911 where: bonds (distance) C4'-P energy: -7.538 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -3.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -84.779573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.779573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.779573 (E_RNA) where: Base-Base interactions energy: -31.306 where: short stacking energy: -11.530 Base-Backbone interact. energy: -0.277 local terms energy: -53.196537 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -9.547 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: 0.830 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: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -275.649765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.649765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.649765 (E_RNA) where: Base-Base interactions energy: -195.172 where: short stacking energy: -73.225 Base-Backbone interact. energy: -0.097 local terms energy: -80.381159 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -16.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -271.633676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.633676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.633676 (E_RNA) where: Base-Base interactions energy: -189.766 where: short stacking energy: -72.942 Base-Backbone interact. energy: 0.601 local terms energy: -82.468715 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -19.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -268.659593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.659593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.659593 (E_RNA) where: Base-Base interactions energy: -190.467 where: short stacking energy: -62.931 Base-Backbone interact. energy: 0.218 local terms energy: -78.410389 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -16.179 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: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -219.277786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.277786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.277786 (E_RNA) where: Base-Base interactions energy: -137.769 where: short stacking energy: -58.868 Base-Backbone interact. energy: -0.116 local terms energy: -81.392379 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -18.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -224.145726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.145726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.145726 (E_RNA) where: Base-Base interactions energy: -149.501 where: short stacking energy: -54.747 Base-Backbone interact. energy: -1.704 local terms energy: -72.939914 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -12.148 flat angles C4'-P-C4' energy: -13.346 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -17.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -211.566706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.566706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.566706 (E_RNA) where: Base-Base interactions energy: -142.274 where: short stacking energy: -53.571 Base-Backbone interact. energy: -0.125 local terms energy: -69.166961 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -12.228 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -14.855 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: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -102.621305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.621305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.621305 (E_RNA) where: Base-Base interactions energy: -40.684 where: short stacking energy: -26.863 Base-Backbone interact. energy: -0.161 local terms energy: -61.775843 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -10.630 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -1.798 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: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -88.161538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.161538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.161538 (E_RNA) where: Base-Base interactions energy: -35.704 where: short stacking energy: -22.122 Base-Backbone interact. energy: -0.412 local terms energy: -52.045178 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -12.432 flat angles P-C4'-P energy: -3.271 tors. eta vs tors. theta energy: 0.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -96.087917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.087917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.087917 (E_RNA) where: Base-Base interactions energy: -32.164 where: short stacking energy: -32.364 Base-Backbone interact. energy: -0.777 local terms energy: -63.147016 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -12.839 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: -6.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -88.039550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.039550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.039550 (E_RNA) where: Base-Base interactions energy: -30.891 where: short stacking energy: -30.891 Base-Backbone interact. energy: -0.058 local terms energy: -57.090015 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -12.189 flat angles C4'-P-C4' energy: -11.265 flat angles P-C4'-P energy: -8.366 tors. eta vs tors. theta energy: -11.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -279.549892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.549892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.549892 (E_RNA) where: Base-Base interactions energy: -196.618 where: short stacking energy: -71.447 Base-Backbone interact. energy: -0.183 local terms energy: -82.748824 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -17.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -270.596220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.596220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.596220 (E_RNA) where: Base-Base interactions energy: -184.771 where: short stacking energy: -70.839 Base-Backbone interact. energy: -0.126 local terms energy: -85.699120 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -17.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -250.171188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.171188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.171188 (E_RNA) where: Base-Base interactions energy: -173.200 where: short stacking energy: -68.977 Base-Backbone interact. energy: 1.873 local terms energy: -78.844319 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -16.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -230.413092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.413092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.413092 (E_RNA) where: Base-Base interactions energy: -147.637 where: short stacking energy: -66.280 Base-Backbone interact. energy: -1.042 local terms energy: -81.733675 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -13.295 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -17.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -221.270859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.270859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.270859 (E_RNA) where: Base-Base interactions energy: -145.407 where: short stacking energy: -61.329 Base-Backbone interact. energy: -0.028 local terms energy: -75.836120 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -16.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -216.604526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.604526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.604526 (E_RNA) where: Base-Base interactions energy: -141.023 where: short stacking energy: -51.324 Base-Backbone interact. energy: -0.038 local terms energy: -75.543521 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -14.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -101.684395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.684395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.684395 (E_RNA) where: Base-Base interactions energy: -44.709 where: short stacking energy: -36.392 Base-Backbone interact. energy: 1.815 local terms energy: -58.790181 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -10.918 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -8.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -87.838964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.838964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.838964 (E_RNA) where: Base-Base interactions energy: -45.119 where: short stacking energy: -26.005 Base-Backbone interact. energy: -0.251 local terms energy: -42.469037 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -10.123 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -3.830 tors. eta vs tors. theta energy: 1.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -89.019098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.019098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.019098 (E_RNA) where: Base-Base interactions energy: -26.596 where: short stacking energy: -26.596 Base-Backbone interact. energy: -0.051 local terms energy: -62.372162 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -11.302 flat angles P-C4'-P energy: -7.186 tors. eta vs tors. theta energy: -5.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -85.774084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.774084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.774084 (E_RNA) where: Base-Base interactions energy: -32.129 where: short stacking energy: -28.639 Base-Backbone interact. energy: -0.299 local terms energy: -53.346410 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -10.325 flat angles P-C4'-P energy: -4.970 tors. eta vs tors. theta energy: -3.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -278.138523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.138523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.138523 (E_RNA) where: Base-Base interactions energy: -197.185 where: short stacking energy: -70.288 Base-Backbone interact. energy: -1.289 local terms energy: -79.664678 where: bonds (distance) C4'-P energy: -12.859 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -18.293 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: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -268.665585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.665585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.665585 (E_RNA) where: Base-Base interactions energy: -184.108 where: short stacking energy: -65.045 Base-Backbone interact. energy: -0.640 local terms energy: -83.917807 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -18.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -275.207827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.207827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.207827 (E_RNA) where: Base-Base interactions energy: -195.357 where: short stacking energy: -67.621 Base-Backbone interact. energy: -0.190 local terms energy: -79.661264 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -11.925 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -20.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -216.983641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.983641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.983641 (E_RNA) where: Base-Base interactions energy: -140.370 where: short stacking energy: -55.782 Base-Backbone interact. energy: -0.511 local terms energy: -76.102801 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -6.695 tors. eta vs tors. theta energy: -17.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -228.999631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.999631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.999631 (E_RNA) where: Base-Base interactions energy: -145.583 where: short stacking energy: -53.338 Base-Backbone interact. energy: -0.112 local terms energy: -83.304653 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -20.299 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: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -227.440044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.440044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.440044 (E_RNA) where: Base-Base interactions energy: -151.180 where: short stacking energy: -64.728 Base-Backbone interact. energy: -0.001 local terms energy: -76.259302 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -12.436 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -15.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -100.788475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.788475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.788475 (E_RNA) where: Base-Base interactions energy: -43.893 where: short stacking energy: -35.941 Base-Backbone interact. energy: -0.152 local terms energy: -56.742802 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -1.921 tors. eta vs tors. theta energy: -3.475 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: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -99.298040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.298040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.298040 (E_RNA) where: Base-Base interactions energy: -42.847 where: short stacking energy: -23.694 Base-Backbone interact. energy: -0.098 local terms energy: -56.352675 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -13.714 flat angles P-C4'-P energy: -10.580 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: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -87.135735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.135735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.135735 (E_RNA) where: Base-Base interactions energy: -18.096 where: short stacking energy: -17.888 Base-Backbone interact. energy: 0.055 local terms energy: -69.094527 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -16.234 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -5.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -93.517474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.517474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.517474 (E_RNA) where: Base-Base interactions energy: -35.470 where: short stacking energy: -9.510 Base-Backbone interact. energy: -0.678 local terms energy: -57.369282 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: 2.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -282.909057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.909057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.909057 (E_RNA) where: Base-Base interactions energy: -202.458 where: short stacking energy: -71.896 Base-Backbone interact. energy: -0.009 local terms energy: -80.441451 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -16.162 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: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -276.311748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.311748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.311748 (E_RNA) where: Base-Base interactions energy: -193.632 where: short stacking energy: -55.316 Base-Backbone interact. energy: -0.278 local terms energy: -82.401955 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -18.482 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: 437 Temperature: 1.000000 Total energy: -251.823985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.823985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.823985 (E_RNA) where: Base-Base interactions energy: -177.486 where: short stacking energy: -60.126 Base-Backbone interact. energy: -0.783 local terms energy: -73.554493 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -13.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -217.902741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.902741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.902741 (E_RNA) where: Base-Base interactions energy: -144.187 where: short stacking energy: -48.522 Base-Backbone interact. energy: -0.790 local terms energy: -72.926494 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -13.311 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: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -219.087619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.087619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.087619 (E_RNA) where: Base-Base interactions energy: -146.809 where: short stacking energy: -54.671 Base-Backbone interact. energy: -1.307 local terms energy: -70.971706 where: bonds (distance) C4'-P energy: -12.441 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -5.303 tors. eta vs tors. theta energy: -16.204 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: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -244.555419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.555419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.555419 (E_RNA) where: Base-Base interactions energy: -175.354 where: short stacking energy: -62.296 Base-Backbone interact. energy: -0.353 local terms energy: -68.848599 where: bonds (distance) C4'-P energy: -9.847 bonds (distance) P-C4' energy: -14.474 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -16.064 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: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -99.003339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.003339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.003339 (E_RNA) where: Base-Base interactions energy: -34.195 where: short stacking energy: -34.195 Base-Backbone interact. energy: -0.547 local terms energy: -64.261696 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -5.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -100.841459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.841459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.841459 (E_RNA) where: Base-Base interactions energy: -33.576 where: short stacking energy: -32.602 Base-Backbone interact. energy: -0.113 local terms energy: -67.152115 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -7.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -93.591828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.591828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.591828 (E_RNA) where: Base-Base interactions energy: -39.412 where: short stacking energy: -23.412 Base-Backbone interact. energy: -0.269 local terms energy: -53.910799 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -6.149 tors. eta vs tors. theta energy: 0.395 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: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -81.863147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.863147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.863147 (E_RNA) where: Base-Base interactions energy: -32.177 where: short stacking energy: -24.346 Base-Backbone interact. energy: -0.261 local terms energy: -49.424995 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -6.318 tors. eta vs tors. theta energy: 6.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -285.125646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.125646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.125646 (E_RNA) where: Base-Base interactions energy: -205.696 where: short stacking energy: -65.442 Base-Backbone interact. energy: 0.989 local terms energy: -80.418147 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -17.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -272.468004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.468004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.468004 (E_RNA) where: Base-Base interactions energy: -193.173 where: short stacking energy: -81.071 Base-Backbone interact. energy: 0.916 local terms energy: -80.211076 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -16.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -255.180211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.180211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.180211 (E_RNA) where: Base-Base interactions energy: -183.986 where: short stacking energy: -66.899 Base-Backbone interact. energy: 3.322 local terms energy: -74.515507 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -8.680 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: 4, replica: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -217.049581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.049581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.049581 (E_RNA) where: Base-Base interactions energy: -144.882 where: short stacking energy: -60.067 Base-Backbone interact. energy: -1.200 local terms energy: -70.967845 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -10.969 flat angles P-C4'-P energy: -5.199 tors. eta vs tors. theta energy: -15.983 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: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -228.958487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.958487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.958487 (E_RNA) where: Base-Base interactions energy: -158.080 where: short stacking energy: -57.972 Base-Backbone interact. energy: 0.172 local terms energy: -71.050230 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -5.436 tors. eta vs tors. theta energy: -15.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -206.014255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.014255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.014255 (E_RNA) where: Base-Base interactions energy: -126.830 where: short stacking energy: -52.773 Base-Backbone interact. energy: -0.062 local terms energy: -79.122695 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -17.430 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: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -115.255320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.255320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.255320 (E_RNA) where: Base-Base interactions energy: -51.299 where: short stacking energy: -31.083 Base-Backbone interact. energy: 0.844 local terms energy: -64.800679 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -10.004 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -10.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -107.127236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.127236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.127236 (E_RNA) where: Base-Base interactions energy: -56.694 where: short stacking energy: -22.666 Base-Backbone interact. energy: 0.205 local terms energy: -50.638842 where: bonds (distance) C4'-P energy: -8.115 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -7.205 tors. eta vs tors. theta energy: 1.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -96.928600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.928600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.928600 (E_RNA) where: Base-Base interactions energy: -46.196 where: short stacking energy: -26.727 Base-Backbone interact. energy: -0.595 local terms energy: -50.137122 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -11.324 flat angles P-C4'-P energy: -3.612 tors. eta vs tors. theta energy: -4.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -74.748755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.748755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.748755 (E_RNA) where: Base-Base interactions energy: -23.487 where: short stacking energy: -17.312 Base-Backbone interact. energy: -0.380 local terms energy: -50.881188 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -2.844 tors. eta vs tors. theta energy: 5.979 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: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -282.661333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.661333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.661333 (E_RNA) where: Base-Base interactions energy: -196.793 where: short stacking energy: -70.141 Base-Backbone interact. energy: -0.269 local terms energy: -85.599865 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -17.047 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: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -274.539939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.539939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.539939 (E_RNA) where: Base-Base interactions energy: -200.075 where: short stacking energy: -62.542 Base-Backbone interact. energy: -0.283 local terms energy: -74.182573 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -5.077 tors. eta vs tors. theta energy: -14.929 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: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -271.440499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.440499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.440499 (E_RNA) where: Base-Base interactions energy: -193.750 where: short stacking energy: -66.875 Base-Backbone interact. energy: -1.075 local terms energy: -76.616135 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -18.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -238.786890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.786890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.786890 (E_RNA) where: Base-Base interactions energy: -161.207 where: short stacking energy: -63.578 Base-Backbone interact. energy: -0.057 local terms energy: -77.522405 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -17.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -207.500129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.500129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.500129 (E_RNA) where: Base-Base interactions energy: -133.985 where: short stacking energy: -50.610 Base-Backbone interact. energy: 1.163 local terms energy: -74.677303 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: -12.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -212.301651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.301651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.301651 (E_RNA) where: Base-Base interactions energy: -146.820 where: short stacking energy: -46.074 Base-Backbone interact. energy: -0.962 local terms energy: -64.519640 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -13.240 flat angles P-C4'-P energy: -6.541 tors. eta vs tors. theta energy: -13.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -97.741352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.741352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.741352 (E_RNA) where: Base-Base interactions energy: -42.654 where: short stacking energy: -35.934 Base-Backbone interact. energy: -0.076 local terms energy: -55.010789 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -10.899 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -6.243 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: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -96.189623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.189623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.189623 (E_RNA) where: Base-Base interactions energy: -29.001 where: short stacking energy: -29.001 Base-Backbone interact. energy: -0.029 local terms energy: -67.159701 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -6.247 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: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -90.531245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.531245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.531245 (E_RNA) where: Base-Base interactions energy: -28.627 where: short stacking energy: -20.373 Base-Backbone interact. energy: -0.969 local terms energy: -60.934922 where: bonds (distance) C4'-P energy: -12.909 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -4.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -77.383517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.383517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.383517 (E_RNA) where: Base-Base interactions energy: -21.722 where: short stacking energy: -21.722 Base-Backbone interact. energy: -0.175 local terms energy: -55.486588 where: bonds (distance) C4'-P energy: -10.168 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -6.342 tors. eta vs tors. theta energy: -5.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -285.020136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.020136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.020136 (E_RNA) where: Base-Base interactions energy: -196.751 where: short stacking energy: -76.796 Base-Backbone interact. energy: -0.277 local terms energy: -87.992080 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -18.190 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: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -274.332276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.332276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.332276 (E_RNA) where: Base-Base interactions energy: -190.713 where: short stacking energy: -63.009 Base-Backbone interact. energy: -0.099 local terms energy: -83.520450 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -13.082 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: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -242.665259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.665259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.665259 (E_RNA) where: Base-Base interactions energy: -164.237 where: short stacking energy: -53.356 Base-Backbone interact. energy: -0.678 local terms energy: -77.749646 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -12.634 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -17.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -267.912130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.912130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.912130 (E_RNA) where: Base-Base interactions energy: -182.377 where: short stacking energy: -69.783 Base-Backbone interact. energy: 2.895 local terms energy: -88.430254 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -16.895 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: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -219.549634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.549634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.549634 (E_RNA) where: Base-Base interactions energy: -141.289 where: short stacking energy: -52.410 Base-Backbone interact. energy: -0.773 local terms energy: -77.488025 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -14.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -193.098899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.098899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.098899 (E_RNA) where: Base-Base interactions energy: -127.714 where: short stacking energy: -54.866 Base-Backbone interact. energy: -0.065 local terms energy: -65.319452 where: bonds (distance) C4'-P energy: -12.411 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -12.734 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: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -92.293823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.293823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.293823 (E_RNA) where: Base-Base interactions energy: -37.079 where: short stacking energy: -24.143 Base-Backbone interact. energy: 1.678 local terms energy: -56.893067 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -11.468 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: 0.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -97.564167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.564167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.564167 (E_RNA) where: Base-Base interactions energy: -34.090 where: short stacking energy: -26.553 Base-Backbone interact. energy: -0.152 local terms energy: -63.322224 where: bonds (distance) C4'-P energy: -12.661 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -13.753 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -7.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -90.852403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.852403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.852403 (E_RNA) where: Base-Base interactions energy: -37.718 where: short stacking energy: -26.784 Base-Backbone interact. energy: -1.050 local terms energy: -52.083980 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -7.497 tors. eta vs tors. theta energy: 2.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -88.480306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.480306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.480306 (E_RNA) where: Base-Base interactions energy: -39.902 where: short stacking energy: -26.141 Base-Backbone interact. energy: 0.012 local terms energy: -48.591047 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -12.193 flat angles C4'-P-C4' energy: -7.922 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -0.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -279.376972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.376972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.376972 (E_RNA) where: Base-Base interactions energy: -196.284 where: short stacking energy: -77.191 Base-Backbone interact. energy: -0.151 local terms energy: -82.941523 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -18.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -264.353288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.353288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.353288 (E_RNA) where: Base-Base interactions energy: -184.933 where: short stacking energy: -56.543 Base-Backbone interact. energy: -0.136 local terms energy: -79.283802 where: bonds (distance) C4'-P energy: -12.624 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -20.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -238.593144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.593144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.593144 (E_RNA) where: Base-Base interactions energy: -161.028 where: short stacking energy: -61.839 Base-Backbone interact. energy: -0.151 local terms energy: -77.414299 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -15.126 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -17.082 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: 4, replica: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -266.855971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.855971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.855971 (E_RNA) where: Base-Base interactions energy: -187.498 where: short stacking energy: -75.641 Base-Backbone interact. energy: -0.020 local terms energy: -79.337625 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -13.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -210.749830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.749830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.749830 (E_RNA) where: Base-Base interactions energy: -131.639 where: short stacking energy: -59.497 Base-Backbone interact. energy: 0.110 local terms energy: -79.221185 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -14.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -205.588069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.588069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.588069 (E_RNA) where: Base-Base interactions energy: -131.453 where: short stacking energy: -51.290 Base-Backbone interact. energy: -0.665 local terms energy: -73.470026 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -12.670 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: 7, replica: 7 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -97.906520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.906520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.906520 (E_RNA) where: Base-Base interactions energy: -37.117 where: short stacking energy: -37.117 Base-Backbone interact. energy: -0.081 local terms energy: -60.709003 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -13.501 flat angles P-C4'-P energy: -6.407 tors. eta vs tors. theta energy: -7.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -97.385649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.385649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.385649 (E_RNA) where: Base-Base interactions energy: -50.413 where: short stacking energy: -33.748 Base-Backbone interact. energy: -0.230 local terms energy: -46.743014 where: bonds (distance) C4'-P energy: -7.376 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -14.227 flat angles P-C4'-P energy: -5.741 tors. eta vs tors. theta energy: -5.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -88.861464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.861464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.861464 (E_RNA) where: Base-Base interactions energy: -43.768 where: short stacking energy: -26.245 Base-Backbone interact. energy: -0.214 local terms energy: -44.880058 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -12.837 flat angles C4'-P-C4' energy: -10.693 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -0.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -94.032571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.032571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.032571 (E_RNA) where: Base-Base interactions energy: -37.761 where: short stacking energy: -27.545 Base-Backbone interact. energy: -1.156 local terms energy: -55.115594 where: bonds (distance) C4'-P energy: -11.629 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -10.771 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -1.526 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: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -276.062648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.062648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.062648 (E_RNA) where: Base-Base interactions energy: -198.036 where: short stacking energy: -70.807 Base-Backbone interact. energy: -0.037 local terms energy: -77.989662 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -18.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -273.839892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.839892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.839892 (E_RNA) where: Base-Base interactions energy: -197.856 where: short stacking energy: -58.599 Base-Backbone interact. energy: -0.068 local terms energy: -75.916002 where: bonds (distance) C4'-P energy: -11.531 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -17.558 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: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -270.325329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.325329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.325329 (E_RNA) where: Base-Base interactions energy: -182.839 where: short stacking energy: -70.022 Base-Backbone interact. energy: -0.050 local terms energy: -87.436273 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -20.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -231.996975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.996975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.996975 (E_RNA) where: Base-Base interactions energy: -154.169 where: short stacking energy: -49.481 Base-Backbone interact. energy: -0.261 local terms energy: -77.566771 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -12.402 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: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -214.815652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.815652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.815652 (E_RNA) where: Base-Base interactions energy: -137.681 where: short stacking energy: -63.597 Base-Backbone interact. energy: -0.056 local terms energy: -77.078307 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -14.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -195.236862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.236862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.236862 (E_RNA) where: Base-Base interactions energy: -115.710 where: short stacking energy: -53.136 Base-Backbone interact. energy: -1.025 local terms energy: -78.501663 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -13.215 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -17.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -119.710651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.710651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.710651 (E_RNA) where: Base-Base interactions energy: -60.453 where: short stacking energy: -30.061 Base-Backbone interact. energy: -0.122 local terms energy: -59.135753 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -11.258 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -6.814 tors. eta vs tors. theta energy: -5.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -97.985614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.985614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.985614 (E_RNA) where: Base-Base interactions energy: -37.870 where: short stacking energy: -37.155 Base-Backbone interact. energy: 0.135 local terms energy: -60.249909 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -14.027 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -6.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -101.928606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.928606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.928606 (E_RNA) where: Base-Base interactions energy: -43.832 where: short stacking energy: -17.781 Base-Backbone interact. energy: -0.026 local terms energy: -58.070701 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -11.968 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: 0.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -87.318603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.318603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.318603 (E_RNA) where: Base-Base interactions energy: -24.596 where: short stacking energy: -22.919 Base-Backbone interact. energy: -0.060 local terms energy: -62.662544 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: 0.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -277.260334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.260334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.260334 (E_RNA) where: Base-Base interactions energy: -192.375 where: short stacking energy: -79.630 Base-Backbone interact. energy: 0.086 local terms energy: -84.971238 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -18.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -276.640349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.640349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.640349 (E_RNA) where: Base-Base interactions energy: -196.132 where: short stacking energy: -74.873 Base-Backbone interact. energy: -0.250 local terms energy: -80.258498 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -17.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -266.382038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.382038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.382038 (E_RNA) where: Base-Base interactions energy: -189.337 where: short stacking energy: -64.267 Base-Backbone interact. energy: -0.156 local terms energy: -76.888837 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -18.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -235.788284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.788284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.788284 (E_RNA) where: Base-Base interactions energy: -161.844 where: short stacking energy: -60.990 Base-Backbone interact. energy: -0.194 local terms energy: -73.749957 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -8.046 tors. eta vs tors. theta energy: -14.180 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: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -235.113877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.113877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.113877 (E_RNA) where: Base-Base interactions energy: -152.639 where: short stacking energy: -50.376 Base-Backbone interact. energy: -0.315 local terms energy: -82.160326 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -14.192 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: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -189.293627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.293627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.293627 (E_RNA) where: Base-Base interactions energy: -106.581 where: short stacking energy: -42.452 Base-Backbone interact. energy: -1.179 local terms energy: -81.533357 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -15.010 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: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -157.291359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.291359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.291359 (E_RNA) where: Base-Base interactions energy: -90.657 where: short stacking energy: -37.774 Base-Backbone interact. energy: -0.030 local terms energy: -66.603964 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -6.701 tors. eta vs tors. theta energy: -10.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -97.037778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.037778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.037778 (E_RNA) where: Base-Base interactions energy: -42.219 where: short stacking energy: -23.092 Base-Backbone interact. energy: -0.901 local terms energy: -53.918652 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -13.742 flat angles C4'-P-C4' energy: -11.859 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -1.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -100.951537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.951537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.951537 (E_RNA) where: Base-Base interactions energy: -32.024 where: short stacking energy: -32.024 Base-Backbone interact. energy: 0.284 local terms energy: -69.211919 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -8.216 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: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -84.629099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.629099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.629099 (E_RNA) where: Base-Base interactions energy: -24.324 where: short stacking energy: -21.706 Base-Backbone interact. energy: -0.180 local terms energy: -60.124403 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -8.256 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -3.547 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: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -284.487762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.487762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.487762 (E_RNA) where: Base-Base interactions energy: -194.572 where: short stacking energy: -72.139 Base-Backbone interact. energy: 0.592 local terms energy: -90.507291 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -19.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -282.497814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.497814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.497814 (E_RNA) where: Base-Base interactions energy: -197.122 where: short stacking energy: -69.463 Base-Backbone interact. energy: -0.245 local terms energy: -85.130708 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -16.424 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: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -246.521531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.521531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.521531 (E_RNA) where: Base-Base interactions energy: -167.829 where: short stacking energy: -70.226 Base-Backbone interact. energy: -0.531 local terms energy: -78.161375 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -13.636 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -19.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -245.211238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.211238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.211238 (E_RNA) where: Base-Base interactions energy: -167.519 where: short stacking energy: -65.323 Base-Backbone interact. energy: -0.066 local terms energy: -77.625448 where: bonds (distance) C4'-P energy: -14.000 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -16.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -220.881519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.881519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.881519 (E_RNA) where: Base-Base interactions energy: -151.868 where: short stacking energy: -46.900 Base-Backbone interact. energy: -0.365 local terms energy: -68.648369 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -12.874 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -13.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -182.692412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.692412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.692412 (E_RNA) where: Base-Base interactions energy: -120.672 where: short stacking energy: -55.670 Base-Backbone interact. energy: 0.115 local terms energy: -62.135291 where: bonds (distance) C4'-P energy: -9.350 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -11.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -105.299487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.299487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.299487 (E_RNA) where: Base-Base interactions energy: -53.584 where: short stacking energy: -28.684 Base-Backbone interact. energy: -0.289 local terms energy: -51.426920 where: bonds (distance) C4'-P energy: -8.827 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: 1.610 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: 444 Temperature: 1.250000 Total energy: -93.993714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.993714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.993714 (E_RNA) where: Base-Base interactions energy: -34.187 where: short stacking energy: -31.315 Base-Backbone interact. energy: -0.716 local terms energy: -59.090734 where: bonds (distance) C4'-P energy: -11.030 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -1.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -93.586438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.586438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.586438 (E_RNA) where: Base-Base interactions energy: -32.767 where: short stacking energy: -17.445 Base-Backbone interact. energy: -0.273 local terms energy: -60.546779 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: 0.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -83.632832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.632832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.632832 (E_RNA) where: Base-Base interactions energy: -29.790 where: short stacking energy: -26.028 Base-Backbone interact. energy: 0.362 local terms energy: -54.205218 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: 4.857 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: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -274.469444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.469444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.469444 (E_RNA) where: Base-Base interactions energy: -198.822 where: short stacking energy: -68.220 Base-Backbone interact. energy: 2.678 local terms energy: -78.324578 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -13.340 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -16.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -270.680034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.680034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.680034 (E_RNA) where: Base-Base interactions energy: -189.003 where: short stacking energy: -71.197 Base-Backbone interact. energy: -0.018 local terms energy: -81.659218 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -16.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -234.891020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.891020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.891020 (E_RNA) where: Base-Base interactions energy: -152.762 where: short stacking energy: -69.670 Base-Backbone interact. energy: -0.007 local terms energy: -82.122541 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -14.940 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -20.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -253.450936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.450936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.450936 (E_RNA) where: Base-Base interactions energy: -176.531 where: short stacking energy: -70.310 Base-Backbone interact. energy: 0.749 local terms energy: -77.669196 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -15.540 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -16.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -214.549987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.549987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.549987 (E_RNA) where: Base-Base interactions energy: -143.843 where: short stacking energy: -58.605 Base-Backbone interact. energy: -0.060 local terms energy: -70.646254 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -10.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -188.066803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.066803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.066803 (E_RNA) where: Base-Base interactions energy: -119.926 where: short stacking energy: -56.783 Base-Backbone interact. energy: 1.692 local terms energy: -69.833078 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -15.136 flat angles C4'-P-C4' energy: -14.218 flat angles P-C4'-P energy: -5.277 tors. eta vs tors. theta energy: -15.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -125.741095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.741095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.741095 (E_RNA) where: Base-Base interactions energy: -62.059 where: short stacking energy: -32.304 Base-Backbone interact. energy: -0.231 local terms energy: -63.450958 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -3.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -98.372329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.372329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.372329 (E_RNA) where: Base-Base interactions energy: -47.478 where: short stacking energy: -29.356 Base-Backbone interact. energy: -0.225 local terms energy: -50.669385 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -12.934 flat angles C4'-P-C4' energy: -12.598 flat angles P-C4'-P energy: -8.754 tors. eta vs tors. theta energy: -0.871 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: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -88.417390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.417390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.417390 (E_RNA) where: Base-Base interactions energy: -37.518 where: short stacking energy: -27.358 Base-Backbone interact. energy: -0.089 local terms energy: -50.810599 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -13.317 flat angles P-C4'-P energy: -5.960 tors. eta vs tors. theta energy: -0.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -80.600938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.600938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.600938 (E_RNA) where: Base-Base interactions energy: -22.276 where: short stacking energy: -19.436 Base-Backbone interact. energy: -0.336 local terms energy: -57.989520 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -14.339 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: 0.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -277.005432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.005432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.005432 (E_RNA) where: Base-Base interactions energy: -194.448 where: short stacking energy: -73.241 Base-Backbone interact. energy: -0.878 local terms energy: -81.679596 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -16.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -273.461511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.461511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.461511 (E_RNA) where: Base-Base interactions energy: -192.667 where: short stacking energy: -75.282 Base-Backbone interact. energy: 0.227 local terms energy: -81.021370 where: bonds (distance) C4'-P energy: -11.225 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -20.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -266.011828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.011828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.011828 (E_RNA) where: Base-Base interactions energy: -188.356 where: short stacking energy: -74.817 Base-Backbone interact. energy: 0.624 local terms energy: -78.279748 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -13.187 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -20.206 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: 4, replica: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -220.227164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.227164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.227164 (E_RNA) where: Base-Base interactions energy: -143.563 where: short stacking energy: -50.088 Base-Backbone interact. energy: -0.038 local terms energy: -76.626546 where: bonds (distance) C4'-P energy: -12.000 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -13.361 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: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -219.364654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.364654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.364654 (E_RNA) where: Base-Base interactions energy: -135.202 where: short stacking energy: -60.647 Base-Backbone interact. energy: -0.221 local terms energy: -83.942250 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -23.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -180.651042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.651042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.651042 (E_RNA) where: Base-Base interactions energy: -112.356 where: short stacking energy: -51.229 Base-Backbone interact. energy: 1.415 local terms energy: -69.710630 where: bonds (distance) C4'-P energy: -11.100 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -10.121 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: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -108.938828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.938828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.938828 (E_RNA) where: Base-Base interactions energy: -48.512 where: short stacking energy: -36.191 Base-Backbone interact. energy: 0.465 local terms energy: -60.892442 where: bonds (distance) C4'-P energy: -12.165 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -2.858 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: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -101.852206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.852206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.852206 (E_RNA) where: Base-Base interactions energy: -41.176 where: short stacking energy: -24.503 Base-Backbone interact. energy: 0.236 local terms energy: -60.912338 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -12.999 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -1.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -85.636366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.636366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.636366 (E_RNA) where: Base-Base interactions energy: -39.790 where: short stacking energy: -22.449 Base-Backbone interact. energy: -0.617 local terms energy: -45.229873 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -8.981 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -4.128 tors. eta vs tors. theta energy: 0.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -81.314988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.314988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.314988 (E_RNA) where: Base-Base interactions energy: -29.054 where: short stacking energy: -29.054 Base-Backbone interact. energy: -0.431 local terms energy: -51.829911 where: bonds (distance) C4'-P energy: -13.754 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -11.579 flat angles P-C4'-P energy: -6.600 tors. eta vs tors. theta energy: 0.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -272.313838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.313838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.313838 (E_RNA) where: Base-Base interactions energy: -184.776 where: short stacking energy: -67.541 Base-Backbone interact. energy: -0.235 local terms energy: -87.303070 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -17.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -271.211046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.211046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.211046 (E_RNA) where: Base-Base interactions energy: -185.027 where: short stacking energy: -74.389 Base-Backbone interact. energy: 0.198 local terms energy: -86.381805 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -15.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -264.146754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.146754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.146754 (E_RNA) where: Base-Base interactions energy: -183.740 where: short stacking energy: -68.650 Base-Backbone interact. energy: -0.018 local terms energy: -80.388037 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -15.160 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: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -220.264926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.264926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.264926 (E_RNA) where: Base-Base interactions energy: -149.107 where: short stacking energy: -67.547 Base-Backbone interact. energy: -0.010 local terms energy: -71.148186 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -6.648 tors. eta vs tors. theta energy: -15.412 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: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -225.449801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.449801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.449801 (E_RNA) where: Base-Base interactions energy: -144.142 where: short stacking energy: -55.881 Base-Backbone interact. energy: -0.909 local terms energy: -80.398426 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -16.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -180.862804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.862804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.862804 (E_RNA) where: Base-Base interactions energy: -114.357 where: short stacking energy: -50.262 Base-Backbone interact. energy: -0.056 local terms energy: -66.450624 where: bonds (distance) C4'-P energy: -10.108 bonds (distance) P-C4' energy: -13.885 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -10.509 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: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -146.213956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.213956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.213956 (E_RNA) where: Base-Base interactions energy: -66.153 where: short stacking energy: -45.866 Base-Backbone interact. energy: -0.186 local terms energy: -79.875113 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -12.508 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: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -110.132199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.132199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.132199 (E_RNA) where: Base-Base interactions energy: -46.464 where: short stacking energy: -28.569 Base-Backbone interact. energy: 0.427 local terms energy: -64.094670 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -4.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -106.063490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.063490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.063490 (E_RNA) where: Base-Base interactions energy: -50.310 where: short stacking energy: -25.590 Base-Backbone interact. energy: -0.111 local terms energy: -55.641909 where: bonds (distance) C4'-P energy: -8.574 bonds (distance) P-C4' energy: -14.558 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -8.098 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: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -86.835307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.835307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.835307 (E_RNA) where: Base-Base interactions energy: -23.940 where: short stacking energy: -23.940 Base-Backbone interact. energy: -0.243 local terms energy: -62.652446 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -10.458 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: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -279.616915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.616915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.616915 (E_RNA) where: Base-Base interactions energy: -199.417 where: short stacking energy: -74.888 Base-Backbone interact. energy: -0.023 local terms energy: -80.177693 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -19.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -268.978408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.978408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.978408 (E_RNA) where: Base-Base interactions energy: -187.339 where: short stacking energy: -70.936 Base-Backbone interact. energy: -0.946 local terms energy: -80.693500 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -15.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -271.605217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.605217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.605217 (E_RNA) where: Base-Base interactions energy: -189.422 where: short stacking energy: -75.838 Base-Backbone interact. energy: -0.146 local terms energy: -82.037666 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -17.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -214.581740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.581740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.581740 (E_RNA) where: Base-Base interactions energy: -140.413 where: short stacking energy: -50.695 Base-Backbone interact. energy: -0.762 local terms energy: -73.407523 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -8.314 tors. eta vs tors. theta energy: -14.301 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: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -221.561438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.561438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.561438 (E_RNA) where: Base-Base interactions energy: -149.199 where: short stacking energy: -54.542 Base-Backbone interact. energy: -0.694 local terms energy: -71.668417 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -14.070 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -6.781 tors. eta vs tors. theta energy: -21.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -191.309872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.309872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.309872 (E_RNA) where: Base-Base interactions energy: -120.492 where: short stacking energy: -44.918 Base-Backbone interact. energy: -0.019 local terms energy: -70.799353 where: bonds (distance) C4'-P energy: -11.401 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -12.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -99.275447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.275447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.275447 (E_RNA) where: Base-Base interactions energy: -33.525 where: short stacking energy: -19.230 Base-Backbone interact. energy: -1.116 local terms energy: -64.635263 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -11.909 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -3.018 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: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -118.481076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.481076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.481076 (E_RNA) where: Base-Base interactions energy: -62.781 where: short stacking energy: -26.790 Base-Backbone interact. energy: 2.475 local terms energy: -58.175103 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -13.929 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -2.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -94.439526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.439526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.439526 (E_RNA) where: Base-Base interactions energy: -36.079 where: short stacking energy: -25.980 Base-Backbone interact. energy: -1.746 local terms energy: -56.614575 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -5.572 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -2.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -78.852016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.852016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.852016 (E_RNA) where: Base-Base interactions energy: -26.180 where: short stacking energy: -19.952 Base-Backbone interact. energy: 0.032 local terms energy: -52.703939 where: bonds (distance) C4'-P energy: -11.721 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -2.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -282.457422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.457422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.457422 (E_RNA) where: Base-Base interactions energy: -196.049 where: short stacking energy: -73.691 Base-Backbone interact. energy: -0.011 local terms energy: -86.396771 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -19.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -284.716489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.716489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.716489 (E_RNA) where: Base-Base interactions energy: -201.668 where: short stacking energy: -74.980 Base-Backbone interact. energy: 0.507 local terms energy: -83.555411 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -19.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -256.431572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.431572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.431572 (E_RNA) where: Base-Base interactions energy: -175.477 where: short stacking energy: -57.462 Base-Backbone interact. energy: -0.193 local terms energy: -80.761861 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -15.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -234.712006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.712006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.712006 (E_RNA) where: Base-Base interactions energy: -164.762 where: short stacking energy: -58.408 Base-Backbone interact. energy: -0.296 local terms energy: -69.653994 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -12.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -213.799489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.799489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.799489 (E_RNA) where: Base-Base interactions energy: -142.074 where: short stacking energy: -54.779 Base-Backbone interact. energy: -0.753 local terms energy: -70.972646 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -13.116 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -15.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -203.723562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.723562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.723562 (E_RNA) where: Base-Base interactions energy: -128.082 where: short stacking energy: -49.541 Base-Backbone interact. energy: -0.167 local terms energy: -75.474540 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -16.217 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: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -104.027724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.027724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.027724 (E_RNA) where: Base-Base interactions energy: -52.880 where: short stacking energy: -31.637 Base-Backbone interact. energy: -0.240 local terms energy: -50.907996 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -8.850 flat angles C4'-P-C4' energy: -8.295 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -3.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -115.465300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.465300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.465300 (E_RNA) where: Base-Base interactions energy: -58.118 where: short stacking energy: -18.779 Base-Backbone interact. energy: -0.567 local terms energy: -56.780062 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -13.817 flat angles P-C4'-P energy: -11.512 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: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -98.270436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.270436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.270436 (E_RNA) where: Base-Base interactions energy: -48.102 where: short stacking energy: -27.027 Base-Backbone interact. energy: 0.052 local terms energy: -50.220554 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -11.348 flat angles P-C4'-P energy: -5.563 tors. eta vs tors. theta energy: -4.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -77.203028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.203028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.203028 (E_RNA) where: Base-Base interactions energy: -23.993 where: short stacking energy: -17.189 Base-Backbone interact. energy: -1.140 local terms energy: -52.069517 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: 4.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -279.774456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.774456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.774456 (E_RNA) where: Base-Base interactions energy: -197.343 where: short stacking energy: -76.704 Base-Backbone interact. energy: -0.132 local terms energy: -82.299493 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -13.837 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -18.476 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: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -268.988822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.988822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.988822 (E_RNA) where: Base-Base interactions energy: -192.885 where: short stacking energy: -71.510 Base-Backbone interact. energy: -0.254 local terms energy: -75.849626 where: bonds (distance) C4'-P energy: -11.633 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -17.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -262.718254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.718254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.718254 (E_RNA) where: Base-Base interactions energy: -185.430 where: short stacking energy: -58.679 Base-Backbone interact. energy: -0.807 local terms energy: -76.481457 where: bonds (distance) C4'-P energy: -12.556 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -15.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -230.488936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.488936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.488936 (E_RNA) where: Base-Base interactions energy: -144.098 where: short stacking energy: -60.459 Base-Backbone interact. energy: -0.002 local terms energy: -86.388510 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -19.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -219.835625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.835625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.835625 (E_RNA) where: Base-Base interactions energy: -145.092 where: short stacking energy: -55.781 Base-Backbone interact. energy: 1.537 local terms energy: -76.280255 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -13.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -198.849604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.849604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.849604 (E_RNA) where: Base-Base interactions energy: -125.652 where: short stacking energy: -51.123 Base-Backbone interact. energy: -0.151 local terms energy: -73.046387 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -14.527 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -10.542 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: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -122.353263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.353263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.353263 (E_RNA) where: Base-Base interactions energy: -53.213 where: short stacking energy: -20.501 Base-Backbone interact. energy: -0.154 local terms energy: -68.986982 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -13.455 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -5.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -91.467598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.467598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.467598 (E_RNA) where: Base-Base interactions energy: -35.465 where: short stacking energy: -35.465 Base-Backbone interact. energy: -0.219 local terms energy: -55.783674 where: bonds (distance) C4'-P energy: -10.458 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -6.450 tors. eta vs tors. theta energy: -4.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -110.072235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.072235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.072235 (E_RNA) where: Base-Base interactions energy: -59.286 where: short stacking energy: -36.748 Base-Backbone interact. energy: -0.212 local terms energy: -50.574283 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -6.516 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -4.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -79.390685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.390685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.390685 (E_RNA) where: Base-Base interactions energy: -39.709 where: short stacking energy: -21.965 Base-Backbone interact. energy: 2.405 local terms energy: -42.085965 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -9.584 flat angles C4'-P-C4' energy: -8.076 flat angles P-C4'-P energy: -6.474 tors. eta vs tors. theta energy: -2.841 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: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -275.248486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.248486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.248486 (E_RNA) where: Base-Base interactions energy: -192.868 where: short stacking energy: -65.512 Base-Backbone interact. energy: 0.502 local terms energy: -82.882000 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -15.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -272.182293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.182293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.182293 (E_RNA) where: Base-Base interactions energy: -185.602 where: short stacking energy: -67.968 Base-Backbone interact. energy: 1.006 local terms energy: -87.586734 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -14.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -268.007710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.007710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.007710 (E_RNA) where: Base-Base interactions energy: -194.688 where: short stacking energy: -74.538 Base-Backbone interact. energy: -1.459 local terms energy: -71.860127 where: bonds (distance) C4'-P energy: -13.393 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -16.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -233.201275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.201275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.201275 (E_RNA) where: Base-Base interactions energy: -158.088 where: short stacking energy: -57.353 Base-Backbone interact. energy: -0.134 local terms energy: -74.979560 where: bonds (distance) C4'-P energy: -10.515 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -4.621 tors. eta vs tors. theta energy: -18.847 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: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -233.077885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.077885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.077885 (E_RNA) where: Base-Base interactions energy: -146.585 where: short stacking energy: -64.821 Base-Backbone interact. energy: -0.287 local terms energy: -86.205348 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -17.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -214.805273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.805273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.805273 (E_RNA) where: Base-Base interactions energy: -139.340 where: short stacking energy: -57.229 Base-Backbone interact. energy: 0.753 local terms energy: -76.218727 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -9.364 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -18.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -104.929316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.929316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.929316 (E_RNA) where: Base-Base interactions energy: -42.738 where: short stacking energy: -30.930 Base-Backbone interact. energy: -0.552 local terms energy: -61.639183 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -14.588 flat angles P-C4'-P energy: -8.407 tors. eta vs tors. theta energy: -1.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -89.136175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.136175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.136175 (E_RNA) where: Base-Base interactions energy: -35.925 where: short stacking energy: -15.076 Base-Backbone interact. energy: -1.404 local terms energy: -51.806965 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -10.952 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: 0.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -83.275511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.275511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.275511 (E_RNA) where: Base-Base interactions energy: -25.666 where: short stacking energy: -22.341 Base-Backbone interact. energy: -0.265 local terms energy: -57.344438 where: bonds (distance) C4'-P energy: -13.368 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -10.231 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -3.357 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: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -84.655753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.655753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.655753 (E_RNA) where: Base-Base interactions energy: -41.968 where: short stacking energy: -32.217 Base-Backbone interact. energy: -0.103 local terms energy: -42.585130 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -3.276 flat angles P-C4'-P energy: -3.167 tors. eta vs tors. theta energy: -2.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -282.630303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.630303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.630303 (E_RNA) where: Base-Base interactions energy: -192.113 where: short stacking energy: -78.311 Base-Backbone interact. energy: -0.343 local terms energy: -90.174393 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -18.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -267.459923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.459923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.459923 (E_RNA) where: Base-Base interactions energy: -184.003 where: short stacking energy: -71.771 Base-Backbone interact. energy: -0.203 local terms energy: -83.254306 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -18.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -277.922150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.922150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.922150 (E_RNA) where: Base-Base interactions energy: -190.044 where: short stacking energy: -74.208 Base-Backbone interact. energy: -0.922 local terms energy: -86.956006 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -19.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -221.405598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.405598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.405598 (E_RNA) where: Base-Base interactions energy: -147.595 where: short stacking energy: -49.633 Base-Backbone interact. energy: -0.109 local terms energy: -73.702089 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -13.963 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -17.559 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: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -227.884246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.884246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.884246 (E_RNA) where: Base-Base interactions energy: -149.777 where: short stacking energy: -59.072 Base-Backbone interact. energy: -0.763 local terms energy: -77.344292 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -16.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -217.903383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.903383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.903383 (E_RNA) where: Base-Base interactions energy: -144.398 where: short stacking energy: -57.188 Base-Backbone interact. energy: 1.628 local terms energy: -75.134023 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -14.515 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -14.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -118.366664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.366664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.366664 (E_RNA) where: Base-Base interactions energy: -68.725 where: short stacking energy: -29.451 Base-Backbone interact. energy: 0.434 local terms energy: -50.075245 where: bonds (distance) C4'-P energy: -11.411 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -3.624 tors. eta vs tors. theta energy: -3.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -97.142983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.142983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.142983 (E_RNA) where: Base-Base interactions energy: -30.846 where: short stacking energy: -28.964 Base-Backbone interact. energy: -1.151 local terms energy: -65.145419 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -5.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -85.293799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.293799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.293799 (E_RNA) where: Base-Base interactions energy: -30.962 where: short stacking energy: -21.595 Base-Backbone interact. energy: -0.386 local terms energy: -53.945667 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -5.371 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: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -81.619380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.619380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.619380 (E_RNA) where: Base-Base interactions energy: -29.716 where: short stacking energy: -19.690 Base-Backbone interact. energy: -0.218 local terms energy: -51.684958 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -9.750 flat angles P-C4'-P energy: -7.995 tors. eta vs tors. theta energy: -0.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -275.970022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.970022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.970022 (E_RNA) where: Base-Base interactions energy: -194.048 where: short stacking energy: -76.407 Base-Backbone interact. energy: -0.429 local terms energy: -81.492957 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -13.260 flat angles P-C4'-P energy: -15.062 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: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -279.793243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.793243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.793243 (E_RNA) where: Base-Base interactions energy: -195.641 where: short stacking energy: -78.686 Base-Backbone interact. energy: 1.085 local terms energy: -85.236957 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -19.382 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: 453 Temperature: 1.000000 Total energy: -262.835636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.835636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.835636 (E_RNA) where: Base-Base interactions energy: -186.180 where: short stacking energy: -70.520 Base-Backbone interact. energy: -0.134 local terms energy: -76.521104 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -11.593 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -20.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -232.934244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.934244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.934244 (E_RNA) where: Base-Base interactions energy: -153.257 where: short stacking energy: -60.380 Base-Backbone interact. energy: -0.640 local terms energy: -79.036458 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -11.144 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -19.258 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: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -226.276354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.276354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.276354 (E_RNA) where: Base-Base interactions energy: -143.034 where: short stacking energy: -55.181 Base-Backbone interact. energy: -0.093 local terms energy: -83.149347 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -16.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -219.716422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.716422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.716422 (E_RNA) where: Base-Base interactions energy: -142.580 where: short stacking energy: -61.752 Base-Backbone interact. energy: -1.189 local terms energy: -75.947668 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -16.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -126.029700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.029700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.029700 (E_RNA) where: Base-Base interactions energy: -69.306 where: short stacking energy: -27.944 Base-Backbone interact. energy: 1.811 local terms energy: -58.534778 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -9.955 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -7.063 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: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -101.570155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.570155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.570155 (E_RNA) where: Base-Base interactions energy: -38.114 where: short stacking energy: -31.692 Base-Backbone interact. energy: -0.644 local terms energy: -62.812066 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: 0.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -92.051181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.051181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.051181 (E_RNA) where: Base-Base interactions energy: -48.316 where: short stacking energy: -19.348 Base-Backbone interact. energy: 0.512 local terms energy: -44.247210 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -14.397 flat angles C4'-P-C4' energy: -13.914 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: 6.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -82.769781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.769781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.769781 (E_RNA) where: Base-Base interactions energy: -34.656 where: short stacking energy: -7.754 Base-Backbone interact. energy: -0.255 local terms energy: -47.858464 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -14.412 flat angles P-C4'-P energy: -6.712 tors. eta vs tors. theta energy: 7.998 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: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -277.408278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.408278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.408278 (E_RNA) where: Base-Base interactions energy: -189.983 where: short stacking energy: -69.333 Base-Backbone interact. energy: -0.014 local terms energy: -87.412016 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -20.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -265.473355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.473355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.473355 (E_RNA) where: Base-Base interactions energy: -184.339 where: short stacking energy: -73.849 Base-Backbone interact. energy: -0.434 local terms energy: -80.700480 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -19.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -272.980493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.980493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.980493 (E_RNA) where: Base-Base interactions energy: -190.793 where: short stacking energy: -73.614 Base-Backbone interact. energy: -0.069 local terms energy: -82.118579 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -18.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -240.359360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.359360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.359360 (E_RNA) where: Base-Base interactions energy: -153.216 where: short stacking energy: -59.238 Base-Backbone interact. energy: -0.608 local terms energy: -86.534774 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -24.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -232.170602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.170602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.170602 (E_RNA) where: Base-Base interactions energy: -147.839 where: short stacking energy: -56.499 Base-Backbone interact. energy: -0.137 local terms energy: -84.193858 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -20.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -205.988918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.988918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.988918 (E_RNA) where: Base-Base interactions energy: -135.304 where: short stacking energy: -49.868 Base-Backbone interact. energy: -0.326 local terms energy: -70.359126 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -12.766 flat angles C4'-P-C4' energy: -15.655 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -15.540 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: 454 Temperature: 1.200000 Total energy: -119.074091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.074091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.074091 (E_RNA) where: Base-Base interactions energy: -66.111 where: short stacking energy: -30.464 Base-Backbone interact. energy: -1.108 local terms energy: -51.855342 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -9.292 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -0.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -102.325009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.325009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.325009 (E_RNA) where: Base-Base interactions energy: -31.746 where: short stacking energy: -30.129 Base-Backbone interact. energy: -0.161 local terms energy: -70.417780 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -5.735 tors. eta vs tors. theta energy: -9.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -94.872218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.872218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.872218 (E_RNA) where: Base-Base interactions energy: -36.110 where: short stacking energy: -36.110 Base-Backbone interact. energy: 1.260 local terms energy: -60.022014 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -4.154 tors. eta vs tors. theta energy: -4.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -103.025829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.025829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.025829 (E_RNA) where: Base-Base interactions energy: -50.078 where: short stacking energy: -36.485 Base-Backbone interact. energy: 0.012 local terms energy: -52.959716 where: bonds (distance) C4'-P energy: -10.931 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -0.961 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: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -282.968897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.968897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.968897 (E_RNA) where: Base-Base interactions energy: -198.623 where: short stacking energy: -76.075 Base-Backbone interact. energy: 1.291 local terms energy: -85.637128 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -19.658 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: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -278.822214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.822214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.822214 (E_RNA) where: Base-Base interactions energy: -200.038 where: short stacking energy: -71.463 Base-Backbone interact. energy: -1.125 local terms energy: -77.659203 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -18.449 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: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -270.307361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.307361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.307361 (E_RNA) where: Base-Base interactions energy: -189.481 where: short stacking energy: -64.563 Base-Backbone interact. energy: 0.125 local terms energy: -80.950791 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -17.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -236.976833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.976833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.976833 (E_RNA) where: Base-Base interactions energy: -171.075 where: short stacking energy: -50.531 Base-Backbone interact. energy: -1.150 local terms energy: -64.751613 where: bonds (distance) C4'-P energy: -13.028 bonds (distance) P-C4' energy: -12.499 flat angles C4'-P-C4' energy: -13.435 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -12.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -226.266307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.266307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.266307 (E_RNA) where: Base-Base interactions energy: -151.172 where: short stacking energy: -62.639 Base-Backbone interact. energy: -0.004 local terms energy: -75.090367 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -20.548 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: 9 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -184.622233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.622233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.622233 (E_RNA) where: Base-Base interactions energy: -117.310 where: short stacking energy: -52.976 Base-Backbone interact. energy: -0.320 local terms energy: -66.992115 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -11.704 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -12.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -113.902456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.902456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.902456 (E_RNA) where: Base-Base interactions energy: -56.723 where: short stacking energy: -33.104 Base-Backbone interact. energy: -0.067 local terms energy: -57.113314 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -12.956 flat angles P-C4'-P energy: 0.164 tors. eta vs tors. theta energy: -7.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -96.516929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.516929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.516929 (E_RNA) where: Base-Base interactions energy: -44.687 where: short stacking energy: -31.187 Base-Backbone interact. energy: -0.759 local terms energy: -51.070359 where: bonds (distance) C4'-P energy: -11.288 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: -1.529 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: 8 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -84.781438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.781438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.781438 (E_RNA) where: Base-Base interactions energy: -31.851 where: short stacking energy: -21.158 Base-Backbone interact. energy: -0.753 local terms energy: -52.177719 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -13.491 flat angles P-C4'-P energy: -7.359 tors. eta vs tors. theta energy: 3.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -83.032039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.032039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.032039 (E_RNA) where: Base-Base interactions energy: -23.433 where: short stacking energy: -16.059 Base-Backbone interact. energy: -0.202 local terms energy: -59.397873 where: bonds (distance) C4'-P energy: -12.102 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -0.888 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: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -269.785535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.785535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.785535 (E_RNA) where: Base-Base interactions energy: -186.580 where: short stacking energy: -64.930 Base-Backbone interact. energy: -0.855 local terms energy: -82.351104 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -18.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -278.311582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.311582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.311582 (E_RNA) where: Base-Base interactions energy: -191.923 where: short stacking energy: -74.343 Base-Backbone interact. energy: 0.696 local terms energy: -87.085066 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -18.937 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: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -261.994710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.994710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.994710 (E_RNA) where: Base-Base interactions energy: -183.662 where: short stacking energy: -63.771 Base-Backbone interact. energy: 1.501 local terms energy: -79.833942 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -18.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -235.906194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.906194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.906194 (E_RNA) where: Base-Base interactions energy: -157.249 where: short stacking energy: -48.907 Base-Backbone interact. energy: -0.402 local terms energy: -78.254859 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -10.429 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: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -212.727076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.727076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.727076 (E_RNA) where: Base-Base interactions energy: -133.482 where: short stacking energy: -54.391 Base-Backbone interact. energy: -0.059 local terms energy: -79.186062 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -19.287 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: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -206.479285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.479285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.479285 (E_RNA) where: Base-Base interactions energy: -142.115 where: short stacking energy: -58.540 Base-Backbone interact. energy: -0.904 local terms energy: -63.460831 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -12.928 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -9.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -98.243705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.243705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.243705 (E_RNA) where: Base-Base interactions energy: -40.243 where: short stacking energy: -24.041 Base-Backbone interact. energy: -0.482 local terms energy: -57.519276 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -11.182 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -1.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -117.846205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.846205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.846205 (E_RNA) where: Base-Base interactions energy: -55.577 where: short stacking energy: -21.709 Base-Backbone interact. energy: -0.529 local terms energy: -61.739952 where: bonds (distance) C4'-P energy: -12.251 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -14.793 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -9.686 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: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -101.430092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.430092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.430092 (E_RNA) where: Base-Base interactions energy: -48.190 where: short stacking energy: -32.118 Base-Backbone interact. energy: -0.735 local terms energy: -52.505111 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -11.541 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: 1.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -121.168248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.168248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.168248 (E_RNA) where: Base-Base interactions energy: -55.014 where: short stacking energy: -26.114 Base-Backbone interact. energy: 0.821 local terms energy: -66.975195 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -12.028 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -9.396 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: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -282.985084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.985084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.985084 (E_RNA) where: Base-Base interactions energy: -191.385 where: short stacking energy: -74.088 Base-Backbone interact. energy: -0.681 local terms energy: -90.919436 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -18.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -273.288498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.288498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.288498 (E_RNA) where: Base-Base interactions energy: -196.065 where: short stacking energy: -73.829 Base-Backbone interact. energy: -1.193 local terms energy: -76.030101 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -18.165 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: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -276.227780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.227780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.227780 (E_RNA) where: Base-Base interactions energy: -195.616 where: short stacking energy: -78.972 Base-Backbone interact. energy: -0.470 local terms energy: -80.141718 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -16.290 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: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -231.692286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.692286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.692286 (E_RNA) where: Base-Base interactions energy: -144.860 where: short stacking energy: -53.727 Base-Backbone interact. energy: -0.078 local terms energy: -86.754702 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -18.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -218.600197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.600197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.600197 (E_RNA) where: Base-Base interactions energy: -143.271 where: short stacking energy: -60.686 Base-Backbone interact. energy: -0.288 local terms energy: -75.041185 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -11.869 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -18.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -213.604171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.604171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.604171 (E_RNA) where: Base-Base interactions energy: -137.393 where: short stacking energy: -54.185 Base-Backbone interact. energy: -0.145 local terms energy: -76.066136 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -15.693 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: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -111.804072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.804072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.804072 (E_RNA) where: Base-Base interactions energy: -53.958 where: short stacking energy: -40.437 Base-Backbone interact. energy: -0.333 local terms energy: -57.513072 where: bonds (distance) C4'-P energy: -9.747 bonds (distance) P-C4' energy: -15.735 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: -4.424 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: 5 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -90.320314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.320314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.320314 (E_RNA) where: Base-Base interactions energy: -34.681 where: short stacking energy: -24.767 Base-Backbone interact. energy: 0.168 local terms energy: -55.807423 where: bonds (distance) C4'-P energy: -11.223 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: 0.756 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: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -106.392471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.392471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.392471 (E_RNA) where: Base-Base interactions energy: -50.978 where: short stacking energy: -34.557 Base-Backbone interact. energy: -0.235 local terms energy: -55.179038 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -15.006 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -5.168 tors. eta vs tors. theta energy: -3.186 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: 10, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -104.736871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.736871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.736871 (E_RNA) where: Base-Base interactions energy: -53.984 where: short stacking energy: -32.288 Base-Backbone interact. energy: -0.101 local terms energy: -50.652286 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -10.934 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -1.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -279.286897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.286897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.286897 (E_RNA) where: Base-Base interactions energy: -190.183 where: short stacking energy: -79.290 Base-Backbone interact. energy: -0.732 local terms energy: -88.371900 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -14.252 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: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -265.254549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.254549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.254549 (E_RNA) where: Base-Base interactions energy: -188.467 where: short stacking energy: -73.395 Base-Backbone interact. energy: -0.519 local terms energy: -76.268595 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -9.795 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -17.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -273.612652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.612652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.612652 (E_RNA) where: Base-Base interactions energy: -189.309 where: short stacking energy: -73.511 Base-Backbone interact. energy: -0.031 local terms energy: -84.273406 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -13.865 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: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -228.335151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.335151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.335151 (E_RNA) where: Base-Base interactions energy: -143.213 where: short stacking energy: -59.924 Base-Backbone interact. energy: 0.305 local terms energy: -85.427276 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -20.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -211.382366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.382366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.382366 (E_RNA) where: Base-Base interactions energy: -140.590 where: short stacking energy: -47.929 Base-Backbone interact. energy: -0.666 local terms energy: -70.127146 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -12.814 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -12.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -209.031980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.031980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.031980 (E_RNA) where: Base-Base interactions energy: -140.609 where: short stacking energy: -57.618 Base-Backbone interact. energy: -0.432 local terms energy: -67.991452 where: bonds (distance) C4'-P energy: -10.550 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -15.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -96.035046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.035046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.035046 (E_RNA) where: Base-Base interactions energy: -38.145 where: short stacking energy: -24.931 Base-Backbone interact. energy: -1.444 local terms energy: -56.446692 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -14.022 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -1.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -114.529008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.529008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.529008 (E_RNA) where: Base-Base interactions energy: -65.001 where: short stacking energy: -27.018 Base-Backbone interact. energy: -0.289 local terms energy: -49.238849 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -14.780 flat angles C4'-P-C4' energy: -11.480 flat angles P-C4'-P energy: -5.833 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: 9, replica: 8 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -90.938561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.938561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.938561 (E_RNA) where: Base-Base interactions energy: -33.278 where: short stacking energy: -32.974 Base-Backbone interact. energy: 1.659 local terms energy: -59.319269 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -3.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -95.875362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.875362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.875362 (E_RNA) where: Base-Base interactions energy: -42.696 where: short stacking energy: -27.578 Base-Backbone interact. energy: -0.415 local terms energy: -52.764552 where: bonds (distance) C4'-P energy: -10.766 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -13.720 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -1.610 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: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -277.094210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.094210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.094210 (E_RNA) where: Base-Base interactions energy: -198.756 where: short stacking energy: -68.044 Base-Backbone interact. energy: 0.146 local terms energy: -78.484135 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -18.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -276.528902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.528902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.528902 (E_RNA) where: Base-Base interactions energy: -189.835 where: short stacking energy: -73.422 Base-Backbone interact. energy: -0.975 local terms energy: -85.719234 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -17.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -259.237740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.237740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.237740 (E_RNA) where: Base-Base interactions energy: -181.445 where: short stacking energy: -71.312 Base-Backbone interact. energy: -0.379 local terms energy: -77.414353 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: -11.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -218.786189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.786189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.786189 (E_RNA) where: Base-Base interactions energy: -138.666 where: short stacking energy: -53.824 Base-Backbone interact. energy: -0.105 local terms energy: -80.014840 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -16.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -214.645194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.645194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.645194 (E_RNA) where: Base-Base interactions energy: -137.496 where: short stacking energy: -55.989 Base-Backbone interact. energy: 1.896 local terms energy: -79.046045 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -17.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -203.563939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.563939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.563939 (E_RNA) where: Base-Base interactions energy: -139.305 where: short stacking energy: -54.577 Base-Backbone interact. energy: -0.127 local terms energy: -64.131702 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -9.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -96.271868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.271868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.271868 (E_RNA) where: Base-Base interactions energy: -42.851 where: short stacking energy: -26.223 Base-Backbone interact. energy: -0.640 local terms energy: -52.781504 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -10.881 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -7.113 tors. eta vs tors. theta energy: -1.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -87.178649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.178649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.178649 (E_RNA) where: Base-Base interactions energy: -30.820 where: short stacking energy: -29.102 Base-Backbone interact. energy: -0.214 local terms energy: -56.144216 where: bonds (distance) C4'-P energy: -12.908 bonds (distance) P-C4' energy: -11.273 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -4.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -87.254911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.254911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.254911 (E_RNA) where: Base-Base interactions energy: -28.148 where: short stacking energy: -18.114 Base-Backbone interact. energy: 0.935 local terms energy: -60.041807 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -5.623 tors. eta vs tors. theta energy: -2.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -85.038053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.038053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.038053 (E_RNA) where: Base-Base interactions energy: -29.857 where: short stacking energy: -25.210 Base-Backbone interact. energy: -0.212 local terms energy: -54.969299 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -13.186 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -0.624 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: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -274.832050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.832050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.832050 (E_RNA) where: Base-Base interactions energy: -186.736 where: short stacking energy: -74.272 Base-Backbone interact. energy: -0.470 local terms energy: -87.626372 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -20.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -259.912036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.912036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.912036 (E_RNA) where: Base-Base interactions energy: -180.922 where: short stacking energy: -66.450 Base-Backbone interact. energy: -0.029 local terms energy: -78.960860 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -13.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -265.828087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.828087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.828087 (E_RNA) where: Base-Base interactions energy: -189.825 where: short stacking energy: -70.493 Base-Backbone interact. energy: 1.121 local terms energy: -77.123882 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -12.086 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -18.220 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: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -221.702313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.702313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.702313 (E_RNA) where: Base-Base interactions energy: -145.897 where: short stacking energy: -57.279 Base-Backbone interact. energy: -1.448 local terms energy: -74.357918 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -14.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -212.664315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.664315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.664315 (E_RNA) where: Base-Base interactions energy: -132.299 where: short stacking energy: -61.486 Base-Backbone interact. energy: -0.066 local terms energy: -80.300201 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -14.400 flat angles C4'-P-C4' energy: -16.247 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -16.883 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: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -214.471892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.471892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.471892 (E_RNA) where: Base-Base interactions energy: -133.767 where: short stacking energy: -55.420 Base-Backbone interact. energy: -0.022 local terms energy: -80.682782 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -20.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -104.261010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.261010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.261010 (E_RNA) where: Base-Base interactions energy: -36.879 where: short stacking energy: -20.591 Base-Backbone interact. energy: -0.336 local terms energy: -67.046038 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -11.559 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -9.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -105.522450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.522450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.522450 (E_RNA) where: Base-Base interactions energy: -43.938 where: short stacking energy: -21.658 Base-Backbone interact. energy: -0.298 local terms energy: -61.286291 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -1.734 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: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -104.107014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.107014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.107014 (E_RNA) where: Base-Base interactions energy: -42.891 where: short stacking energy: -23.977 Base-Backbone interact. energy: -0.167 local terms energy: -61.048691 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: 0.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -81.608903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.608903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.608903 (E_RNA) where: Base-Base interactions energy: -26.610 where: short stacking energy: -21.531 Base-Backbone interact. energy: -0.142 local terms energy: -54.857014 where: bonds (distance) C4'-P energy: -10.116 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: 4.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -276.014218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.014218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.014218 (E_RNA) where: Base-Base interactions energy: -190.347 where: short stacking energy: -74.764 Base-Backbone interact. energy: 0.098 local terms energy: -85.765161 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -18.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -277.235524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.235524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.235524 (E_RNA) where: Base-Base interactions energy: -194.786 where: short stacking energy: -70.469 Base-Backbone interact. energy: -0.883 local terms energy: -81.567001 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -14.421 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: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -272.380131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.380131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.380131 (E_RNA) where: Base-Base interactions energy: -188.733 where: short stacking energy: -77.335 Base-Backbone interact. energy: -0.007 local terms energy: -83.639525 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -18.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -226.651783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.651783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.651783 (E_RNA) where: Base-Base interactions energy: -150.454 where: short stacking energy: -58.911 Base-Backbone interact. energy: -0.026 local terms energy: -76.171302 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -15.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -215.526548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.526548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.526548 (E_RNA) where: Base-Base interactions energy: -138.954 where: short stacking energy: -46.294 Base-Backbone interact. energy: -0.385 local terms energy: -76.187632 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -6.062 tors. eta vs tors. theta energy: -14.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -221.602494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.602494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.602494 (E_RNA) where: Base-Base interactions energy: -143.909 where: short stacking energy: -67.920 Base-Backbone interact. energy: -0.002 local terms energy: -77.691623 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -12.062 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -24.556 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: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -94.519524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.519524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.519524 (E_RNA) where: Base-Base interactions energy: -30.498 where: short stacking energy: -26.789 Base-Backbone interact. energy: -0.841 local terms energy: -63.180812 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -12.142 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -8.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -157.498892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.498892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.498892 (E_RNA) where: Base-Base interactions energy: -95.243 where: short stacking energy: -34.169 Base-Backbone interact. energy: -0.476 local terms energy: -61.779977 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -8.706 tors. eta vs tors. theta energy: -8.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -96.176993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.176993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.176993 (E_RNA) where: Base-Base interactions energy: -40.386 where: short stacking energy: -19.037 Base-Backbone interact. energy: -0.142 local terms energy: -55.648863 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -11.441 flat angles P-C4'-P energy: -8.297 tors. eta vs tors. theta energy: -2.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -77.914492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.914492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.914492 (E_RNA) where: Base-Base interactions energy: -23.131 where: short stacking energy: -26.131 Base-Backbone interact. energy: -0.397 local terms energy: -54.386810 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -10.235 flat angles P-C4'-P energy: -3.095 tors. eta vs tors. theta energy: -9.504 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: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -280.505996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.505996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.505996 (E_RNA) where: Base-Base interactions energy: -191.967 where: short stacking energy: -71.269 Base-Backbone interact. energy: -0.034 local terms energy: -88.505112 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -20.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -264.450438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.450438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.450438 (E_RNA) where: Base-Base interactions energy: -177.633 where: short stacking energy: -73.866 Base-Backbone interact. energy: 0.065 local terms energy: -86.882705 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -20.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -228.861156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.861156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.861156 (E_RNA) where: Base-Base interactions energy: -157.909 where: short stacking energy: -57.296 Base-Backbone interact. energy: 0.901 local terms energy: -71.852785 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -12.571 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: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -260.506038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.506038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.506038 (E_RNA) where: Base-Base interactions energy: -186.259 where: short stacking energy: -76.430 Base-Backbone interact. energy: 3.880 local terms energy: -78.127548 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -12.587 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -20.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -225.076341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.076341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.076341 (E_RNA) where: Base-Base interactions energy: -153.393 where: short stacking energy: -55.641 Base-Backbone interact. energy: -0.744 local terms energy: -70.939757 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -14.153 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -5.146 tors. eta vs tors. theta energy: -18.778 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: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -178.893865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.893865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.893865 (E_RNA) where: Base-Base interactions energy: -119.293 where: short stacking energy: -50.052 Base-Backbone interact. energy: -0.349 local terms energy: -59.251931 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -8.851 flat angles P-C4'-P energy: -10.324 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: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -140.998422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.998422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.998422 (E_RNA) where: Base-Base interactions energy: -73.947 where: short stacking energy: -37.456 Base-Backbone interact. energy: -0.068 local terms energy: -66.984022 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -11.830 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -8.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -86.692743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.692743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.692743 (E_RNA) where: Base-Base interactions energy: -27.221 where: short stacking energy: -24.204 Base-Backbone interact. energy: -0.123 local terms energy: -59.348544 where: bonds (distance) C4'-P energy: -10.537 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -5.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -91.254446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.254446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.254446 (E_RNA) where: Base-Base interactions energy: -26.665 where: short stacking energy: -20.178 Base-Backbone interact. energy: -0.776 local terms energy: -63.814249 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -4.056 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: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -92.731050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.731050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.731050 (E_RNA) where: Base-Base interactions energy: -39.244 where: short stacking energy: -17.368 Base-Backbone interact. energy: -0.869 local terms energy: -52.617901 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -12.011 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: 4.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -278.258265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.258265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.258265 (E_RNA) where: Base-Base interactions energy: -199.360 where: short stacking energy: -77.304 Base-Backbone interact. energy: -0.007 local terms energy: -78.891082 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -10.508 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -20.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -273.247908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.247908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.247908 (E_RNA) where: Base-Base interactions energy: -187.990 where: short stacking energy: -74.931 Base-Backbone interact. energy: -0.145 local terms energy: -85.112896 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -19.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -222.348751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.348751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.348751 (E_RNA) where: Base-Base interactions energy: -138.445 where: short stacking energy: -53.647 Base-Backbone interact. energy: -0.761 local terms energy: -83.142423 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -17.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -265.089752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.089752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.089752 (E_RNA) where: Base-Base interactions energy: -182.174 where: short stacking energy: -71.278 Base-Backbone interact. energy: 0.138 local terms energy: -83.053596 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -14.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -219.016576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.016576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.016576 (E_RNA) where: Base-Base interactions energy: -136.933 where: short stacking energy: -46.458 Base-Backbone interact. energy: -0.378 local terms energy: -81.705278 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -14.273 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: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -203.160184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.160184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.160184 (E_RNA) where: Base-Base interactions energy: -135.658 where: short stacking energy: -51.519 Base-Backbone interact. energy: -0.135 local terms energy: -67.367032 where: bonds (distance) C4'-P energy: -9.137 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -11.734 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -19.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -132.977069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.977069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.977069 (E_RNA) where: Base-Base interactions energy: -69.950 where: short stacking energy: -38.040 Base-Backbone interact. energy: -0.933 local terms energy: -62.094847 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -8.413 flat angles P-C4'-P energy: -11.865 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: 8, replica: 1 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -87.235702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.235702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.235702 (E_RNA) where: Base-Base interactions energy: -22.548 where: short stacking energy: -16.052 Base-Backbone interact. energy: -0.095 local terms energy: -64.592449 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: 0.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -80.454407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.454407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.454407 (E_RNA) where: Base-Base interactions energy: -27.151 where: short stacking energy: -27.151 Base-Backbone interact. energy: -0.399 local terms energy: -52.903974 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -11.794 flat angles P-C4'-P energy: -9.577 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: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -80.970427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.970427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.970427 (E_RNA) where: Base-Base interactions energy: -29.790 where: short stacking energy: -28.527 Base-Backbone interact. energy: 3.086 local terms energy: -54.266557 where: bonds (distance) C4'-P energy: -14.523 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -10.321 flat angles P-C4'-P energy: -6.628 tors. eta vs tors. theta energy: -7.517 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: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -287.321731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.321731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.321731 (E_RNA) where: Base-Base interactions energy: -198.122 where: short stacking energy: -78.508 Base-Backbone interact. energy: -0.028 local terms energy: -89.171568 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -21.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -262.471686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.471686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.471686 (E_RNA) where: Base-Base interactions energy: -180.871 where: short stacking energy: -65.590 Base-Backbone interact. energy: -0.187 local terms energy: -81.413300 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -16.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -260.347611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.347611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.347611 (E_RNA) where: Base-Base interactions energy: -181.405 where: short stacking energy: -64.761 Base-Backbone interact. energy: -0.409 local terms energy: -78.533820 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -17.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -226.915317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.915317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.915317 (E_RNA) where: Base-Base interactions energy: -151.802 where: short stacking energy: -57.364 Base-Backbone interact. energy: -0.188 local terms energy: -74.925616 where: bonds (distance) C4'-P energy: -9.419 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -17.661 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: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -196.097927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.097927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.097927 (E_RNA) where: Base-Base interactions energy: -129.699 where: short stacking energy: -51.738 Base-Backbone interact. energy: 2.648 local terms energy: -69.046701 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -13.117 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -9.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -188.980514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.980514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.980514 (E_RNA) where: Base-Base interactions energy: -118.325 where: short stacking energy: -47.594 Base-Backbone interact. energy: -0.814 local terms energy: -69.841655 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -11.109 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: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -114.719931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.719931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.719931 (E_RNA) where: Base-Base interactions energy: -54.173 where: short stacking energy: -28.428 Base-Backbone interact. energy: -0.270 local terms energy: -60.277615 where: bonds (distance) C4'-P energy: -13.306 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -1.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -100.896631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.896631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.896631 (E_RNA) where: Base-Base interactions energy: -39.179 where: short stacking energy: -33.408 Base-Backbone interact. energy: 0.707 local terms energy: -62.424555 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -5.890 tors. eta vs tors. theta energy: -8.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -90.597225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.597225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.597225 (E_RNA) where: Base-Base interactions energy: -36.646 where: short stacking energy: -31.876 Base-Backbone interact. energy: -0.095 local terms energy: -53.855475 where: bonds (distance) C4'-P energy: -11.638 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -11.002 flat angles P-C4'-P energy: -6.220 tors. eta vs tors. theta energy: -5.443 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: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -78.060443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.060443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.060443 (E_RNA) where: Base-Base interactions energy: -20.102 where: short stacking energy: -20.102 Base-Backbone interact. energy: 1.534 local terms energy: -59.492529 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -6.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -280.084127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.084127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.084127 (E_RNA) where: Base-Base interactions energy: -200.327 where: short stacking energy: -72.191 Base-Backbone interact. energy: -0.016 local terms energy: -79.741297 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -13.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -275.121157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.121157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.121157 (E_RNA) where: Base-Base interactions energy: -189.820 where: short stacking energy: -73.525 Base-Backbone interact. energy: -0.028 local terms energy: -85.272958 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -19.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -258.788483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.788483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.788483 (E_RNA) where: Base-Base interactions energy: -175.840 where: short stacking energy: -63.840 Base-Backbone interact. energy: -0.035 local terms energy: -82.913821 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -16.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -235.001952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.001952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.001952 (E_RNA) where: Base-Base interactions energy: -151.972 where: short stacking energy: -66.817 Base-Backbone interact. energy: 0.777 local terms energy: -83.807078 where: bonds (distance) C4'-P energy: -11.366 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -20.489 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: 5, replica: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -210.968139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.968139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.968139 (E_RNA) where: Base-Base interactions energy: -130.883 where: short stacking energy: -64.272 Base-Backbone interact. energy: -0.048 local terms energy: -80.037399 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -6.770 tors. eta vs tors. theta energy: -21.630 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: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -121.231743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.231743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.231743 (E_RNA) where: Base-Base interactions energy: -57.600 where: short stacking energy: -38.171 Base-Backbone interact. energy: -0.055 local terms energy: -63.576817 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -4.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -185.261866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.261866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.261866 (E_RNA) where: Base-Base interactions energy: -124.436 where: short stacking energy: -47.372 Base-Backbone interact. energy: -0.225 local terms energy: -60.600249 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -6.327 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -8.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -90.089648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.089648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.089648 (E_RNA) where: Base-Base interactions energy: -33.767 where: short stacking energy: -26.859 Base-Backbone interact. energy: -0.305 local terms energy: -56.017482 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -14.646 flat angles P-C4'-P energy: -1.804 tors. eta vs tors. theta energy: -6.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -131.749471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.749471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.749471 (E_RNA) where: Base-Base interactions energy: -65.091 where: short stacking energy: -34.564 Base-Backbone interact. energy: -0.413 local terms energy: -66.245074 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -13.285 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -5.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -84.461530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.461530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.461530 (E_RNA) where: Base-Base interactions energy: -31.184 where: short stacking energy: -28.651 Base-Backbone interact. energy: -0.268 local terms energy: -53.009431 where: bonds (distance) C4'-P energy: -10.005 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -2.485 tors. eta vs tors. theta energy: -3.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -276.252399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.252399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.252399 (E_RNA) where: Base-Base interactions energy: -190.389 where: short stacking energy: -79.121 Base-Backbone interact. energy: -0.493 local terms energy: -85.369792 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -18.719 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: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -274.530578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.530578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.530578 (E_RNA) where: Base-Base interactions energy: -192.801 where: short stacking energy: -70.033 Base-Backbone interact. energy: 0.825 local terms energy: -82.553930 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -14.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -263.215625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.215625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.215625 (E_RNA) where: Base-Base interactions energy: -177.283 where: short stacking energy: -68.819 Base-Backbone interact. energy: -1.095 local terms energy: -84.838195 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -20.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -227.626470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.626470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.626470 (E_RNA) where: Base-Base interactions energy: -148.347 where: short stacking energy: -52.035 Base-Backbone interact. energy: -0.570 local terms energy: -78.709542 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -13.214 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -19.018 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: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -194.299042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.299042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.299042 (E_RNA) where: Base-Base interactions energy: -120.847 where: short stacking energy: -43.264 Base-Backbone interact. energy: 1.086 local terms energy: -74.537563 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -11.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -142.479561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.479561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.479561 (E_RNA) where: Base-Base interactions energy: -77.641 where: short stacking energy: -51.034 Base-Backbone interact. energy: -0.587 local terms energy: -64.251618 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -13.447 flat angles C4'-P-C4' energy: -11.228 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -12.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -181.922264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.922264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.922264 (E_RNA) where: Base-Base interactions energy: -116.732 where: short stacking energy: -49.762 Base-Backbone interact. energy: -0.367 local terms energy: -64.823386 where: bonds (distance) C4'-P energy: -10.918 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -12.735 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -16.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -103.360251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.360251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.360251 (E_RNA) where: Base-Base interactions energy: -45.721 where: short stacking energy: -21.894 Base-Backbone interact. energy: -0.052 local terms energy: -57.587379 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -10.338 flat angles P-C4'-P energy: -3.173 tors. eta vs tors. theta energy: -6.210 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: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -83.878626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.878626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.878626 (E_RNA) where: Base-Base interactions energy: -26.005 where: short stacking energy: -22.024 Base-Backbone interact. energy: -1.123 local terms energy: -56.750216 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -10.466 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -1.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -93.738170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.738170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.738170 (E_RNA) where: Base-Base interactions energy: -24.877 where: short stacking energy: -23.382 Base-Backbone interact. energy: -0.230 local terms energy: -68.630866 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -12.270 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -9.314 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: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -282.494268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.494268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.494268 (E_RNA) where: Base-Base interactions energy: -203.341 where: short stacking energy: -72.771 Base-Backbone interact. energy: 1.165 local terms energy: -80.318282 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -13.689 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -17.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -261.019493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.019493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.019493 (E_RNA) where: Base-Base interactions energy: -177.104 where: short stacking energy: -68.569 Base-Backbone interact. energy: -0.032 local terms energy: -83.882809 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -19.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -269.711695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.711695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.711695 (E_RNA) where: Base-Base interactions energy: -187.092 where: short stacking energy: -76.392 Base-Backbone interact. energy: -0.004 local terms energy: -82.615888 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -17.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -220.388190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.388190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.388190 (E_RNA) where: Base-Base interactions energy: -141.106 where: short stacking energy: -58.225 Base-Backbone interact. energy: -0.635 local terms energy: -78.647926 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -17.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -213.831711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.831711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.831711 (E_RNA) where: Base-Base interactions energy: -140.690 where: short stacking energy: -50.100 Base-Backbone interact. energy: -0.339 local terms energy: -72.802761 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -10.199 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: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -187.230406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.230406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.230406 (E_RNA) where: Base-Base interactions energy: -112.708 where: short stacking energy: -43.681 Base-Backbone interact. energy: -0.496 local terms energy: -74.026523 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -15.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -96.257272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.257272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.257272 (E_RNA) where: Base-Base interactions energy: -37.593 where: short stacking energy: -15.803 Base-Backbone interact. energy: -0.725 local terms energy: -57.938587 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -14.401 flat angles C4'-P-C4' energy: -15.692 flat angles P-C4'-P energy: -10.193 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: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -98.777275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.777275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.777275 (E_RNA) where: Base-Base interactions energy: -40.908 where: short stacking energy: -40.908 Base-Backbone interact. energy: -0.096 local terms energy: -57.773107 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -12.735 flat angles P-C4'-P energy: -5.443 tors. eta vs tors. theta energy: -9.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -87.477285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.477285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.477285 (E_RNA) where: Base-Base interactions energy: -32.857 where: short stacking energy: -24.525 Base-Backbone interact. energy: -0.231 local terms energy: -54.389381 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -8.229 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -4.561 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: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -80.010983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.010983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.010983 (E_RNA) where: Base-Base interactions energy: -32.761 where: short stacking energy: -23.973 Base-Backbone interact. energy: -0.334 local terms energy: -46.915342 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -9.428 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: 2.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -286.972783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.972783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.972783 (E_RNA) where: Base-Base interactions energy: -207.944 where: short stacking energy: -72.190 Base-Backbone interact. energy: -0.027 local terms energy: -79.001671 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -16.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -256.440099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.440099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.440099 (E_RNA) where: Base-Base interactions energy: -173.361 where: short stacking energy: -68.057 Base-Backbone interact. energy: 0.152 local terms energy: -83.231448 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -14.675 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -19.595 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: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -256.383488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.383488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.383488 (E_RNA) where: Base-Base interactions energy: -173.147 where: short stacking energy: -66.585 Base-Backbone interact. energy: -0.906 local terms energy: -82.330266 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -7.742 tors. eta vs tors. theta energy: -20.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -232.353049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.353049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.353049 (E_RNA) where: Base-Base interactions energy: -147.698 where: short stacking energy: -61.179 Base-Backbone interact. energy: -0.082 local terms energy: -84.573762 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -18.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -218.033814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.033814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.033814 (E_RNA) where: Base-Base interactions energy: -147.818 where: short stacking energy: -60.428 Base-Backbone interact. energy: 0.062 local terms energy: -70.277711 where: bonds (distance) C4'-P energy: -11.771 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -14.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -179.197362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.197362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.197362 (E_RNA) where: Base-Base interactions energy: -109.985 where: short stacking energy: -45.276 Base-Backbone interact. energy: 1.049 local terms energy: -70.261619 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -9.138 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: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -97.203979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.203979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.203979 (E_RNA) where: Base-Base interactions energy: -46.074 where: short stacking energy: -33.415 Base-Backbone interact. energy: -0.118 local terms energy: -51.011809 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -8.435 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -4.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -103.719156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.719156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.719156 (E_RNA) where: Base-Base interactions energy: -41.822 where: short stacking energy: -26.620 Base-Backbone interact. energy: -1.023 local terms energy: -60.874239 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -0.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -81.460017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.460017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.460017 (E_RNA) where: Base-Base interactions energy: -27.694 where: short stacking energy: -24.464 Base-Backbone interact. energy: -0.170 local terms energy: -53.595976 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -6.537 tors. eta vs tors. theta energy: -2.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -85.636636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.636636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.636636 (E_RNA) where: Base-Base interactions energy: -26.873 where: short stacking energy: -26.667 Base-Backbone interact. energy: -0.174 local terms energy: -58.589801 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -1.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -276.764429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.764429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.764429 (E_RNA) where: Base-Base interactions energy: -192.776 where: short stacking energy: -71.803 Base-Backbone interact. energy: -0.027 local terms energy: -83.961274 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -18.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -260.918778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.918778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.918778 (E_RNA) where: Base-Base interactions energy: -173.777 where: short stacking energy: -65.421 Base-Backbone interact. energy: -0.668 local terms energy: -86.474403 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -17.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -246.855951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.855951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.855951 (E_RNA) where: Base-Base interactions energy: -166.736 where: short stacking energy: -66.901 Base-Backbone interact. energy: -0.574 local terms energy: -79.546377 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -12.546 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -16.531 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: 4, replica: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -223.081880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.081880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.081880 (E_RNA) where: Base-Base interactions energy: -149.638 where: short stacking energy: -53.766 Base-Backbone interact. energy: -0.210 local terms energy: -73.233751 where: bonds (distance) C4'-P energy: -9.892 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -17.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -208.569639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.569639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.569639 (E_RNA) where: Base-Base interactions energy: -132.036 where: short stacking energy: -48.986 Base-Backbone interact. energy: -1.467 local terms energy: -75.066814 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -13.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -186.677178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.677178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.677178 (E_RNA) where: Base-Base interactions energy: -111.475 where: short stacking energy: -54.285 Base-Backbone interact. energy: -0.038 local terms energy: -75.164078 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -6.448 tors. eta vs tors. theta energy: -18.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -91.895760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.895760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.895760 (E_RNA) where: Base-Base interactions energy: -33.063 where: short stacking energy: -33.063 Base-Backbone interact. energy: 0.274 local terms energy: -59.105961 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -1.267 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: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -105.219986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.219986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.219986 (E_RNA) where: Base-Base interactions energy: -43.010 where: short stacking energy: -25.112 Base-Backbone interact. energy: -0.223 local terms energy: -61.986406 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -11.374 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: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -105.197205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.197205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.197205 (E_RNA) where: Base-Base interactions energy: -46.995 where: short stacking energy: -17.318 Base-Backbone interact. energy: -0.641 local terms energy: -57.561138 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -1.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -85.156495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.156495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.156495 (E_RNA) where: Base-Base interactions energy: -33.561 where: short stacking energy: -22.803 Base-Backbone interact. energy: -0.235 local terms energy: -51.359745 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -9.809 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -0.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -278.967186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.967186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.967186 (E_RNA) where: Base-Base interactions energy: -193.594 where: short stacking energy: -70.510 Base-Backbone interact. energy: 1.252 local terms energy: -86.625641 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -19.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -269.687916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.687916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.687916 (E_RNA) where: Base-Base interactions energy: -188.763 where: short stacking energy: -60.529 Base-Backbone interact. energy: -0.062 local terms energy: -80.862689 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -14.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -236.977746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.977746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.977746 (E_RNA) where: Base-Base interactions energy: -152.255 where: short stacking energy: -51.121 Base-Backbone interact. energy: 0.013 local terms energy: -84.734817 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -17.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -250.964820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.964820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.964820 (E_RNA) where: Base-Base interactions energy: -173.617 where: short stacking energy: -66.218 Base-Backbone interact. energy: 1.319 local terms energy: -78.666764 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -17.226 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: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -218.413149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.413149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.413149 (E_RNA) where: Base-Base interactions energy: -145.912 where: short stacking energy: -47.374 Base-Backbone interact. energy: -0.998 local terms energy: -71.502610 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -12.274 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: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -181.393328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.393328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.393328 (E_RNA) where: Base-Base interactions energy: -111.085 where: short stacking energy: -42.621 Base-Backbone interact. energy: -1.300 local terms energy: -69.009021 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -6.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -120.284160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.284160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.284160 (E_RNA) where: Base-Base interactions energy: -66.117 where: short stacking energy: -35.235 Base-Backbone interact. energy: -0.339 local terms energy: -53.828047 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -13.845 flat angles C4'-P-C4' energy: -12.482 flat angles P-C4'-P energy: -4.264 tors. eta vs tors. theta energy: -5.066 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: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -92.151210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.151210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.151210 (E_RNA) where: Base-Base interactions energy: -37.103 where: short stacking energy: -28.599 Base-Backbone interact. energy: -0.061 local terms energy: -54.987359 where: bonds (distance) C4'-P energy: -10.507 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -11.633 flat angles P-C4'-P energy: -13.229 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: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -82.134661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.134661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.134661 (E_RNA) where: Base-Base interactions energy: -34.273 where: short stacking energy: -34.007 Base-Backbone interact. energy: -0.311 local terms energy: -47.551002 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -14.533 flat angles P-C4'-P energy: -2.034 tors. eta vs tors. theta energy: -2.585 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: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -85.274812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.274812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.274812 (E_RNA) where: Base-Base interactions energy: -36.336 where: short stacking energy: -14.656 Base-Backbone interact. energy: -0.268 local terms energy: -48.670517 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -8.880 flat angles P-C4'-P energy: -7.362 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: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -280.129561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.129561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.129561 (E_RNA) where: Base-Base interactions energy: -195.967 where: short stacking energy: -65.026 Base-Backbone interact. energy: 0.022 local terms energy: -84.184328 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -18.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -268.433910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.433910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.433910 (E_RNA) where: Base-Base interactions energy: -182.430 where: short stacking energy: -57.603 Base-Backbone interact. energy: -0.051 local terms energy: -85.952183 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -16.524 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: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -239.894978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.894978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.894978 (E_RNA) where: Base-Base interactions energy: -155.805 where: short stacking energy: -55.969 Base-Backbone interact. energy: -0.318 local terms energy: -83.771266 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -14.027 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: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -229.445621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.445621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.445621 (E_RNA) where: Base-Base interactions energy: -151.348 where: short stacking energy: -55.649 Base-Backbone interact. energy: -0.115 local terms energy: -77.982041 where: bonds (distance) C4'-P energy: -10.538 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -19.112 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: 5, replica: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -238.527787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.527787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.527787 (E_RNA) where: Base-Base interactions energy: -162.911 where: short stacking energy: -64.670 Base-Backbone interact. energy: -0.410 local terms energy: -75.206278 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -16.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -230.372878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.372878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.372878 (E_RNA) where: Base-Base interactions energy: -146.339 where: short stacking energy: -61.042 Base-Backbone interact. energy: -1.068 local terms energy: -82.966738 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -19.920 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: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -97.851944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.851944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.851944 (E_RNA) where: Base-Base interactions energy: -40.700 where: short stacking energy: -32.201 Base-Backbone interact. energy: -0.210 local terms energy: -56.942169 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -9.700 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -4.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -101.854852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.854852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.854852 (E_RNA) where: Base-Base interactions energy: -48.592 where: short stacking energy: -26.176 Base-Backbone interact. energy: -0.138 local terms energy: -53.124842 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -10.520 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -1.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -94.004257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.004257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.004257 (E_RNA) where: Base-Base interactions energy: -34.463 where: short stacking energy: -30.369 Base-Backbone interact. energy: -0.292 local terms energy: -59.249279 where: bonds (distance) C4'-P energy: -8.143 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -6.202 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: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -80.680791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.680791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.680791 (E_RNA) where: Base-Base interactions energy: -29.591 where: short stacking energy: -20.618 Base-Backbone interact. energy: -0.114 local terms energy: -50.975811 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -12.597 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: 6.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -271.981455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.981455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.981455 (E_RNA) where: Base-Base interactions energy: -198.157 where: short stacking energy: -74.092 Base-Backbone interact. energy: -0.063 local terms energy: -73.761433 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -13.407 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -6.111 tors. eta vs tors. theta energy: -16.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -272.471248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.471248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.471248 (E_RNA) where: Base-Base interactions energy: -195.288 where: short stacking energy: -68.890 Base-Backbone interact. energy: -0.548 local terms energy: -76.634987 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -6.216 tors. eta vs tors. theta energy: -18.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -232.425770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.425770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.425770 (E_RNA) where: Base-Base interactions energy: -156.902 where: short stacking energy: -62.846 Base-Backbone interact. energy: 0.518 local terms energy: -76.041293 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -13.065 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -20.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -225.516172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.516172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.516172 (E_RNA) where: Base-Base interactions energy: -143.191 where: short stacking energy: -65.348 Base-Backbone interact. energy: -0.127 local terms energy: -82.198413 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -15.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -236.459504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.459504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.459504 (E_RNA) where: Base-Base interactions energy: -154.278 where: short stacking energy: -48.062 Base-Backbone interact. energy: -0.812 local terms energy: -81.369661 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -17.163 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: 472 Temperature: 1.150000 Total energy: -218.627140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.627140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.627140 (E_RNA) where: Base-Base interactions energy: -144.859 where: short stacking energy: -61.481 Base-Backbone interact. energy: -0.724 local terms energy: -73.043802 where: bonds (distance) C4'-P energy: -11.346 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -14.237 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: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -98.052561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.052561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.052561 (E_RNA) where: Base-Base interactions energy: -36.550 where: short stacking energy: -26.656 Base-Backbone interact. energy: -0.235 local terms energy: -61.268121 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -12.090 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -5.721 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: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -99.846163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.846163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.846163 (E_RNA) where: Base-Base interactions energy: -48.022 where: short stacking energy: -28.992 Base-Backbone interact. energy: -0.264 local terms energy: -51.559777 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -12.939 flat angles C4'-P-C4' energy: -13.377 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -1.739 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: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -90.971750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.971750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.971750 (E_RNA) where: Base-Base interactions energy: -31.502 where: short stacking energy: -28.951 Base-Backbone interact. energy: -0.267 local terms energy: -59.202654 where: bonds (distance) C4'-P energy: -10.801 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -9.809 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: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -93.288798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.288798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.288798 (E_RNA) where: Base-Base interactions energy: -44.826 where: short stacking energy: -29.316 Base-Backbone interact. energy: -0.976 local terms energy: -47.487451 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -8.668 flat angles P-C4'-P energy: -5.059 tors. eta vs tors. theta energy: -1.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -289.445500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.445500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.445500 (E_RNA) where: Base-Base interactions energy: -208.001 where: short stacking energy: -76.950 Base-Backbone interact. energy: -0.005 local terms energy: -81.439511 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -17.860 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: 2, replica: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -279.882812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.882812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.882812 (E_RNA) where: Base-Base interactions energy: -196.730 where: short stacking energy: -71.912 Base-Backbone interact. energy: -0.550 local terms energy: -82.602863 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -16.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -245.739748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.739748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.739748 (E_RNA) where: Base-Base interactions energy: -168.628 where: short stacking energy: -62.507 Base-Backbone interact. energy: -1.053 local terms energy: -76.058648 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -14.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -235.231851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.231851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.231851 (E_RNA) where: Base-Base interactions energy: -156.067 where: short stacking energy: -58.247 Base-Backbone interact. energy: -0.638 local terms energy: -78.527148 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -15.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -213.329310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.329310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.329310 (E_RNA) where: Base-Base interactions energy: -137.888 where: short stacking energy: -58.663 Base-Backbone interact. energy: -0.088 local terms energy: -75.352818 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -6.429 tors. eta vs tors. theta energy: -18.099 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: 473 Temperature: 1.150000 Total energy: -231.409639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.409639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.409639 (E_RNA) where: Base-Base interactions energy: -161.954 where: short stacking energy: -58.186 Base-Backbone interact. energy: -0.626 local terms energy: -68.829782 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -13.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -91.430533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.430533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.430533 (E_RNA) where: Base-Base interactions energy: -28.860 where: short stacking energy: -20.237 Base-Backbone interact. energy: -0.725 local terms energy: -61.845690 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -8.107 tors. eta vs tors. theta energy: 0.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -93.189357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.189357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.189357 (E_RNA) where: Base-Base interactions energy: -30.562 where: short stacking energy: -27.806 Base-Backbone interact. energy: -0.107 local terms energy: -62.520095 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -1.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -87.915210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.915210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.915210 (E_RNA) where: Base-Base interactions energy: -29.121 where: short stacking energy: -26.481 Base-Backbone interact. energy: -0.055 local terms energy: -58.738658 where: bonds (distance) C4'-P energy: -10.076 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -5.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -90.937287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.937287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.937287 (E_RNA) where: Base-Base interactions energy: -37.350 where: short stacking energy: -26.668 Base-Backbone interact. energy: -0.508 local terms energy: -53.079241 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -12.705 flat angles P-C4'-P energy: -8.564 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: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -282.566698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.566698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.566698 (E_RNA) where: Base-Base interactions energy: -194.180 where: short stacking energy: -61.255 Base-Backbone interact. energy: -0.569 local terms energy: -87.817519 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -21.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -274.302578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.302578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.302578 (E_RNA) where: Base-Base interactions energy: -190.122 where: short stacking energy: -68.834 Base-Backbone interact. energy: 0.724 local terms energy: -84.904543 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -16.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -243.509093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.509093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.509093 (E_RNA) where: Base-Base interactions energy: -162.391 where: short stacking energy: -59.788 Base-Backbone interact. energy: -0.035 local terms energy: -81.083249 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -17.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -229.283778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.283778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.283778 (E_RNA) where: Base-Base interactions energy: -141.003 where: short stacking energy: -66.594 Base-Backbone interact. energy: -0.077 local terms energy: -88.203231 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -22.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -250.888346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.888346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.888346 (E_RNA) where: Base-Base interactions energy: -176.558 where: short stacking energy: -55.057 Base-Backbone interact. energy: -0.608 local terms energy: -73.722878 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -16.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -220.153495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.153495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.153495 (E_RNA) where: Base-Base interactions energy: -143.747 where: short stacking energy: -56.346 Base-Backbone interact. energy: -0.299 local terms energy: -76.106659 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -13.403 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -17.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -100.485277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.485277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.485277 (E_RNA) where: Base-Base interactions energy: -32.000 where: short stacking energy: -20.132 Base-Backbone interact. energy: -0.335 local terms energy: -68.150808 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -13.464 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -6.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -85.583004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.583004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.583004 (E_RNA) where: Base-Base interactions energy: -35.463 where: short stacking energy: -20.541 Base-Backbone interact. energy: -0.482 local terms energy: -49.638653 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -13.741 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -4.208 tors. eta vs tors. theta energy: 2.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -85.554314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.554314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.554314 (E_RNA) where: Base-Base interactions energy: -30.898 where: short stacking energy: -23.088 Base-Backbone interact. energy: -0.418 local terms energy: -54.237983 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -10.926 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -0.494 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: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -85.596216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.596216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.596216 (E_RNA) where: Base-Base interactions energy: -29.044 where: short stacking energy: -20.772 Base-Backbone interact. energy: -1.300 local terms energy: -55.252240 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -7.006 tors. eta vs tors. theta energy: 1.561 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: 1, replica: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -278.072182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.072182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.072182 (E_RNA) where: Base-Base interactions energy: -192.237 where: short stacking energy: -71.266 Base-Backbone interact. energy: -1.175 local terms energy: -84.659847 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -18.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -265.229266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.229266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.229266 (E_RNA) where: Base-Base interactions energy: -189.935 where: short stacking energy: -69.592 Base-Backbone interact. energy: 0.091 local terms energy: -75.385362 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -13.021 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -15.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -238.254978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.254978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.254978 (E_RNA) where: Base-Base interactions energy: -158.876 where: short stacking energy: -55.293 Base-Backbone interact. energy: -1.973 local terms energy: -77.406407 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -15.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -227.147456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.147456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.147456 (E_RNA) where: Base-Base interactions energy: -145.910 where: short stacking energy: -58.586 Base-Backbone interact. energy: -0.018 local terms energy: -81.220134 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -16.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -240.483935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.483935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.483935 (E_RNA) where: Base-Base interactions energy: -162.994 where: short stacking energy: -58.772 Base-Backbone interact. energy: 0.245 local terms energy: -77.735120 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -15.660 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: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -212.990579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.990579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.990579 (E_RNA) where: Base-Base interactions energy: -132.622 where: short stacking energy: -52.344 Base-Backbone interact. energy: 1.711 local terms energy: -82.080006 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -15.099 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: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -90.239706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.239706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.239706 (E_RNA) where: Base-Base interactions energy: -30.108 where: short stacking energy: -24.263 Base-Backbone interact. energy: -0.837 local terms energy: -59.294850 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -10.318 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -3.036 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: 475 Temperature: 1.250000 Total energy: -95.810602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.810602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.810602 (E_RNA) where: Base-Base interactions energy: -36.807 where: short stacking energy: -20.933 Base-Backbone interact. energy: -0.783 local terms energy: -58.220648 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -6.838 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: 9, replica: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -114.441831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.441831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.441831 (E_RNA) where: Base-Base interactions energy: -51.077 where: short stacking energy: -35.571 Base-Backbone interact. energy: -0.130 local terms energy: -63.235337 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -3.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -80.490820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.490820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.490820 (E_RNA) where: Base-Base interactions energy: -23.301 where: short stacking energy: -22.370 Base-Backbone interact. energy: 0.449 local terms energy: -57.639202 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -10.711 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -2.167 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: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -258.699283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.699283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.699283 (E_RNA) where: Base-Base interactions energy: -184.308 where: short stacking energy: -65.328 Base-Backbone interact. energy: 1.316 local terms energy: -75.707374 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -11.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -283.353186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.353186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.353186 (E_RNA) where: Base-Base interactions energy: -199.869 where: short stacking energy: -75.510 Base-Backbone interact. energy: -0.283 local terms energy: -83.201266 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -18.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -235.358301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.358301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.358301 (E_RNA) where: Base-Base interactions energy: -162.362 where: short stacking energy: -54.532 Base-Backbone interact. energy: -0.152 local terms energy: -72.844195 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -4.026 tors. eta vs tors. theta energy: -18.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -220.505627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.505627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.505627 (E_RNA) where: Base-Base interactions energy: -142.825 where: short stacking energy: -54.182 Base-Backbone interact. energy: -0.349 local terms energy: -77.331107 where: bonds (distance) C4'-P energy: -11.955 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -15.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -229.566044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.566044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.566044 (E_RNA) where: Base-Base interactions energy: -150.597 where: short stacking energy: -59.880 Base-Backbone interact. energy: -0.393 local terms energy: -78.576380 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -12.127 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -16.310 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: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -227.255144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.255144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.255144 (E_RNA) where: Base-Base interactions energy: -148.175 where: short stacking energy: -56.413 Base-Backbone interact. energy: -0.044 local terms energy: -79.036612 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -14.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -125.726268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.726268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.726268 (E_RNA) where: Base-Base interactions energy: -70.882 where: short stacking energy: -31.297 Base-Backbone interact. energy: -0.103 local terms energy: -54.740923 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -11.184 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -4.600 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: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -105.851031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.851031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.851031 (E_RNA) where: Base-Base interactions energy: -42.585 where: short stacking energy: -40.302 Base-Backbone interact. energy: -0.793 local terms energy: -62.473401 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -12.620 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -3.961 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: 9, replica: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -88.552187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.552187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.552187 (E_RNA) where: Base-Base interactions energy: -36.071 where: short stacking energy: -22.810 Base-Backbone interact. energy: 0.315 local terms energy: -52.796578 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -13.636 flat angles P-C4'-P energy: -6.306 tors. eta vs tors. theta energy: 0.186 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: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -81.587159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.587159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.587159 (E_RNA) where: Base-Base interactions energy: -18.527 where: short stacking energy: -18.527 Base-Backbone interact. energy: -0.138 local terms energy: -62.921413 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -14.487 flat angles C4'-P-C4' energy: -13.333 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -2.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -278.983393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.983393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.983393 (E_RNA) where: Base-Base interactions energy: -194.927 where: short stacking energy: -73.967 Base-Backbone interact. energy: -0.279 local terms energy: -83.777428 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -15.982 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: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -278.018273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.018273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.018273 (E_RNA) where: Base-Base interactions energy: -192.809 where: short stacking energy: -62.777 Base-Backbone interact. energy: 0.923 local terms energy: -86.132444 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -21.798 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: 3, replica: 9 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -234.672323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.672323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.672323 (E_RNA) where: Base-Base interactions energy: -144.712 where: short stacking energy: -54.260 Base-Backbone interact. energy: -1.092 local terms energy: -88.868227 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -19.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -226.430276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.430276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.430276 (E_RNA) where: Base-Base interactions energy: -151.001 where: short stacking energy: -56.815 Base-Backbone interact. energy: -0.668 local terms energy: -74.760450 where: bonds (distance) C4'-P energy: -12.783 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -17.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -226.730559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.730559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.730559 (E_RNA) where: Base-Base interactions energy: -142.431 where: short stacking energy: -54.491 Base-Backbone interact. energy: -0.112 local terms energy: -84.188200 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -17.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -227.575664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.575664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.575664 (E_RNA) where: Base-Base interactions energy: -152.490 where: short stacking energy: -64.039 Base-Backbone interact. energy: -0.050 local terms energy: -75.035113 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -10.701 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -17.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -101.720976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.720976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.720976 (E_RNA) where: Base-Base interactions energy: -49.862 where: short stacking energy: -33.856 Base-Backbone interact. energy: -0.363 local terms energy: -51.496162 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -8.512 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -4.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -103.587858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.587858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.587858 (E_RNA) where: Base-Base interactions energy: -49.086 where: short stacking energy: -30.062 Base-Backbone interact. energy: -0.265 local terms energy: -54.236959 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -11.055 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: 1.248 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: 9, replica: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -88.762551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.762551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.762551 (E_RNA) where: Base-Base interactions energy: -33.958 where: short stacking energy: -16.547 Base-Backbone interact. energy: -0.191 local terms energy: -54.613659 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -12.405 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -5.896 tors. eta vs tors. theta energy: -3.751 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: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -81.197547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.197547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.197547 (E_RNA) where: Base-Base interactions energy: -31.932 where: short stacking energy: -14.891 Base-Backbone interact. energy: -0.239 local terms energy: -49.026611 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -8.869 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: 3.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -280.566693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.566693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.566693 (E_RNA) where: Base-Base interactions energy: -198.759 where: short stacking energy: -66.159 Base-Backbone interact. energy: -0.829 local terms energy: -80.978641 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -19.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -267.908441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.908441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.908441 (E_RNA) where: Base-Base interactions energy: -188.147 where: short stacking energy: -69.044 Base-Backbone interact. energy: -0.028 local terms energy: -79.733083 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -16.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -236.831759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.831759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.831759 (E_RNA) where: Base-Base interactions energy: -153.696 where: short stacking energy: -64.539 Base-Backbone interact. energy: -0.905 local terms energy: -82.230197 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -19.526 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: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -234.691242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.691242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.691242 (E_RNA) where: Base-Base interactions energy: -155.331 where: short stacking energy: -65.346 Base-Backbone interact. energy: -0.054 local terms energy: -79.306156 where: bonds (distance) C4'-P energy: -12.319 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -22.226 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: 5, replica: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -223.679234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.679234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.679234 (E_RNA) where: Base-Base interactions energy: -153.712 where: short stacking energy: -56.665 Base-Backbone interact. energy: -0.209 local terms energy: -69.757683 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -15.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -217.902962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.902962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.902962 (E_RNA) where: Base-Base interactions energy: -144.622 where: short stacking energy: -58.750 Base-Backbone interact. energy: 1.223 local terms energy: -74.504369 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -15.866 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -12.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -118.125163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.125163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.125163 (E_RNA) where: Base-Base interactions energy: -62.758 where: short stacking energy: -22.804 Base-Backbone interact. energy: -0.498 local terms energy: -54.868933 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -12.078 flat angles C4'-P-C4' energy: -11.181 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -0.804 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: 478 Temperature: 1.250000 Total energy: -86.559397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.559397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.559397 (E_RNA) where: Base-Base interactions energy: -34.180 where: short stacking energy: -20.267 Base-Backbone interact. energy: -0.210 local terms energy: -52.168689 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -13.317 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: 1.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -93.654121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.654121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.654121 (E_RNA) where: Base-Base interactions energy: -44.766 where: short stacking energy: -25.239 Base-Backbone interact. energy: 0.516 local terms energy: -49.403879 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -11.509 flat angles P-C4'-P energy: -8.341 tors. eta vs tors. theta energy: -1.244 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: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -86.631038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.631038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.631038 (E_RNA) where: Base-Base interactions energy: -29.785 where: short stacking energy: -14.080 Base-Backbone interact. energy: -0.786 local terms energy: -56.059920 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -8.817 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: -0.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -282.954810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.954810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.954810 (E_RNA) where: Base-Base interactions energy: -192.196 where: short stacking energy: -71.439 Base-Backbone interact. energy: -0.586 local terms energy: -90.173683 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -21.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -272.826394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.826394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.826394 (E_RNA) where: Base-Base interactions energy: -192.418 where: short stacking energy: -75.393 Base-Backbone interact. energy: -0.743 local terms energy: -79.664591 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -15.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -251.163608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.163608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.163608 (E_RNA) where: Base-Base interactions energy: -168.143 where: short stacking energy: -53.682 Base-Backbone interact. energy: -0.897 local terms energy: -82.123991 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -15.412 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: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -238.719042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.719042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.719042 (E_RNA) where: Base-Base interactions energy: -164.686 where: short stacking energy: -63.960 Base-Backbone interact. energy: -0.276 local terms energy: -73.756588 where: bonds (distance) C4'-P energy: -11.473 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -14.846 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: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -217.805606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.805606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.805606 (E_RNA) where: Base-Base interactions energy: -144.029 where: short stacking energy: -62.313 Base-Backbone interact. energy: -0.262 local terms energy: -73.515173 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -13.732 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -17.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -139.459630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.459630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.459630 (E_RNA) where: Base-Base interactions energy: -76.791 where: short stacking energy: -36.443 Base-Backbone interact. energy: 0.422 local terms energy: -63.090763 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -1.280 tors. eta vs tors. theta energy: -4.549 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: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -205.649869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.649869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.649869 (E_RNA) where: Base-Base interactions energy: -130.177 where: short stacking energy: -52.672 Base-Backbone interact. energy: -0.297 local terms energy: -75.176559 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -14.378 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -15.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -104.739229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.739229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.739229 (E_RNA) where: Base-Base interactions energy: -47.320 where: short stacking energy: -29.640 Base-Backbone interact. energy: 0.167 local terms energy: -57.586035 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -11.439 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -2.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -98.991051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.991051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.991051 (E_RNA) where: Base-Base interactions energy: -47.739 where: short stacking energy: -18.607 Base-Backbone interact. energy: -0.041 local terms energy: -51.211088 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -11.847 flat angles P-C4'-P energy: -6.120 tors. eta vs tors. theta energy: -0.187 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: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -73.401345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.401345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.401345 (E_RNA) where: Base-Base interactions energy: -31.666 where: short stacking energy: -20.502 Base-Backbone interact. energy: -0.152 local terms energy: -41.583284 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -4.036 flat angles P-C4'-P energy: -10.038 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: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -270.482020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.482020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.482020 (E_RNA) where: Base-Base interactions energy: -196.098 where: short stacking energy: -72.758 Base-Backbone interact. energy: -1.022 local terms energy: -73.362446 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -11.417 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -19.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -285.485411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.485411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.485411 (E_RNA) where: Base-Base interactions energy: -207.122 where: short stacking energy: -64.687 Base-Backbone interact. energy: -0.532 local terms energy: -77.830942 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -19.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -255.690273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.690273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.690273 (E_RNA) where: Base-Base interactions energy: -171.173 where: short stacking energy: -56.307 Base-Backbone interact. energy: -0.031 local terms energy: -84.485717 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -16.027 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: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -231.828296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.828296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.828296 (E_RNA) where: Base-Base interactions energy: -145.143 where: short stacking energy: -54.156 Base-Backbone interact. energy: -0.132 local terms energy: -86.552765 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -19.586 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: 5, replica: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -222.465125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.465125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.465125 (E_RNA) where: Base-Base interactions energy: -143.117 where: short stacking energy: -64.699 Base-Backbone interact. energy: 0.545 local terms energy: -79.894026 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -19.228 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: 7 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -112.542919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.542919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.542919 (E_RNA) where: Base-Base interactions energy: -43.245 where: short stacking energy: -35.951 Base-Backbone interact. energy: -0.402 local terms energy: -68.895556 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -8.680 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: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -194.958214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.958214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.958214 (E_RNA) where: Base-Base interactions energy: -137.004 where: short stacking energy: -53.108 Base-Backbone interact. energy: -0.424 local terms energy: -57.529604 where: bonds (distance) C4'-P energy: -12.420 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -6.694 tors. eta vs tors. theta energy: -9.512 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: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -96.933059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.933059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.933059 (E_RNA) where: Base-Base interactions energy: -48.894 where: short stacking energy: -27.167 Base-Backbone interact. energy: -2.358 local terms energy: -45.681066 where: bonds (distance) C4'-P energy: -12.793 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -10.907 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: 0.698 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: 9, replica: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -87.981886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.981886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.981886 (E_RNA) where: Base-Base interactions energy: -28.364 where: short stacking energy: -17.982 Base-Backbone interact. energy: -0.806 local terms energy: -58.811659 where: bonds (distance) C4'-P energy: -12.470 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -3.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -87.430896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.430896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.430896 (E_RNA) where: Base-Base interactions energy: -36.602 where: short stacking energy: -19.706 Base-Backbone interact. energy: -0.187 local terms energy: -50.642302 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -12.548 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -6.427 tors. eta vs tors. theta energy: 1.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -280.869485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.869485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.869485 (E_RNA) where: Base-Base interactions energy: -196.678 where: short stacking energy: -68.197 Base-Backbone interact. energy: 0.062 local terms energy: -84.254317 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -18.108 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: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -266.877412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.877412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.877412 (E_RNA) where: Base-Base interactions energy: -176.415 where: short stacking energy: -68.682 Base-Backbone interact. energy: -0.179 local terms energy: -90.283877 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -23.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -259.668352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.668352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.668352 (E_RNA) where: Base-Base interactions energy: -184.269 where: short stacking energy: -67.507 Base-Backbone interact. energy: -0.290 local terms energy: -75.109536 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -6.956 tors. eta vs tors. theta energy: -16.815 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: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -232.298334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.298334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.298334 (E_RNA) where: Base-Base interactions energy: -158.058 where: short stacking energy: -60.849 Base-Backbone interact. energy: 1.164 local terms energy: -75.404477 where: bonds (distance) C4'-P energy: -11.584 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -17.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -210.669892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.669892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.669892 (E_RNA) where: Base-Base interactions energy: -139.587 where: short stacking energy: -48.737 Base-Backbone interact. energy: -0.867 local terms energy: -70.215677 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -15.550 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -12.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -213.483174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.483174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.483174 (E_RNA) where: Base-Base interactions energy: -131.542 where: short stacking energy: -50.174 Base-Backbone interact. energy: -0.091 local terms energy: -81.850201 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -15.870 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: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -92.231141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.231141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.231141 (E_RNA) where: Base-Base interactions energy: -36.552 where: short stacking energy: -30.923 Base-Backbone interact. energy: -0.280 local terms energy: -55.399327 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -11.701 flat angles P-C4'-P energy: -6.410 tors. eta vs tors. theta energy: -3.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -97.872973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.872973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.872973 (E_RNA) where: Base-Base interactions energy: -38.917 where: short stacking energy: -25.816 Base-Backbone interact. energy: 1.293 local terms energy: -60.249949 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: 1.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -91.045081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.045081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.045081 (E_RNA) where: Base-Base interactions energy: -48.090 where: short stacking energy: -17.169 Base-Backbone interact. energy: -1.201 local terms energy: -41.753747 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -7.551 flat angles C4'-P-C4' energy: -12.945 flat angles P-C4'-P energy: -5.960 tors. eta vs tors. theta energy: -1.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -84.341354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.341354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.341354 (E_RNA) where: Base-Base interactions energy: -50.012 where: short stacking energy: -15.354 Base-Backbone interact. energy: -0.552 local terms energy: -33.777280 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -14.756 flat angles C4'-P-C4' energy: -8.809 flat angles P-C4'-P energy: -6.271 tors. eta vs tors. theta energy: 9.519 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: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -268.839586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.839586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.839586 (E_RNA) where: Base-Base interactions energy: -183.711 where: short stacking energy: -63.652 Base-Backbone interact. energy: -0.140 local terms energy: -84.988644 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -21.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -274.652803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.652803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.652803 (E_RNA) where: Base-Base interactions energy: -194.491 where: short stacking energy: -75.809 Base-Backbone interact. energy: -0.039 local terms energy: -80.122785 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -16.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -246.961853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.961853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.961853 (E_RNA) where: Base-Base interactions energy: -167.630 where: short stacking energy: -62.098 Base-Backbone interact. energy: -0.235 local terms energy: -79.096712 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -12.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -239.553751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.553751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.553751 (E_RNA) where: Base-Base interactions energy: -159.283 where: short stacking energy: -52.473 Base-Backbone interact. energy: -0.188 local terms energy: -80.082616 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -15.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -212.738373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.738373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.738373 (E_RNA) where: Base-Base interactions energy: -144.846 where: short stacking energy: -55.303 Base-Backbone interact. energy: 2.422 local terms energy: -70.314449 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -11.689 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: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -216.366084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.366084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.366084 (E_RNA) where: Base-Base interactions energy: -143.552 where: short stacking energy: -48.239 Base-Backbone interact. energy: -0.025 local terms energy: -72.789572 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -13.217 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -14.261 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: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -141.949521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.949521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.949521 (E_RNA) where: Base-Base interactions energy: -80.308 where: short stacking energy: -35.636 Base-Backbone interact. energy: -0.323 local terms energy: -61.318537 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -1.340 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: 7 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -102.403637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.403637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.403637 (E_RNA) where: Base-Base interactions energy: -38.451 where: short stacking energy: -25.123 Base-Backbone interact. energy: -0.912 local terms energy: -63.040575 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -12.295 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -5.221 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: 482 Temperature: 1.300000 Total energy: -95.990498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.990498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.990498 (E_RNA) where: Base-Base interactions energy: -44.719 where: short stacking energy: -18.033 Base-Backbone interact. energy: 1.814 local terms energy: -53.085158 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -4.852 tors. eta vs tors. theta energy: 0.801 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: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -105.328974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.328974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.328974 (E_RNA) where: Base-Base interactions energy: -48.473 where: short stacking energy: -29.307 Base-Backbone interact. energy: -0.533 local terms energy: -56.323070 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -13.803 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -6.442 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: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -265.941796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.941796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.941796 (E_RNA) where: Base-Base interactions energy: -180.382 where: short stacking energy: -66.806 Base-Backbone interact. energy: -0.319 local terms energy: -85.240003 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -13.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -257.380128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.380128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.380128 (E_RNA) where: Base-Base interactions energy: -177.990 where: short stacking energy: -67.420 Base-Backbone interact. energy: -0.069 local terms energy: -79.321076 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -16.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -260.928656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.928656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.928656 (E_RNA) where: Base-Base interactions energy: -180.205 where: short stacking energy: -59.701 Base-Backbone interact. energy: 1.282 local terms energy: -82.005642 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -18.568 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: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -241.140415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.140415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.140415 (E_RNA) where: Base-Base interactions energy: -163.215 where: short stacking energy: -53.130 Base-Backbone interact. energy: -1.461 local terms energy: -76.465007 where: bonds (distance) C4'-P energy: -14.054 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -16.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -183.697973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.697973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.697973 (E_RNA) where: Base-Base interactions energy: -116.774 where: short stacking energy: -52.193 Base-Backbone interact. energy: -0.225 local terms energy: -66.698844 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -14.336 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -5.809 tors. eta vs tors. theta energy: -14.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -193.346404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.346404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.346404 (E_RNA) where: Base-Base interactions energy: -122.477 where: short stacking energy: -47.258 Base-Backbone interact. energy: -0.720 local terms energy: -70.149658 where: bonds (distance) C4'-P energy: -11.564 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -12.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -147.483786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.483786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.483786 (E_RNA) where: Base-Base interactions energy: -92.169 where: short stacking energy: -41.778 Base-Backbone interact. energy: -0.910 local terms energy: -54.404745 where: bonds (distance) C4'-P energy: -11.257 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -6.021 tors. eta vs tors. theta energy: -5.794 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: 7 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -93.838790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.838790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.838790 (E_RNA) where: Base-Base interactions energy: -29.961 where: short stacking energy: -29.961 Base-Backbone interact. energy: -0.221 local terms energy: -63.656741 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -10.386 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: 9, replica: 1 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -80.470012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.470012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.470012 (E_RNA) where: Base-Base interactions energy: -26.351 where: short stacking energy: -17.092 Base-Backbone interact. energy: -0.416 local terms energy: -53.703154 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -12.346 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: 1.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -88.909219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.909219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.909219 (E_RNA) where: Base-Base interactions energy: -43.631 where: short stacking energy: -23.327 Base-Backbone interact. energy: -0.798 local terms energy: -44.480244 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -13.041 flat angles C4'-P-C4' energy: -12.025 flat angles P-C4'-P energy: -7.030 tors. eta vs tors. theta energy: 0.550 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: 1, replica: 2 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -255.426238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.426238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.426238 (E_RNA) where: Base-Base interactions energy: -180.760 where: short stacking energy: -59.571 Base-Backbone interact. energy: -0.943 local terms energy: -73.723477 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -8.387 tors. eta vs tors. theta energy: -16.119 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: 6 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -265.888659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.888659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.888659 (E_RNA) where: Base-Base interactions energy: -182.016 where: short stacking energy: -66.520 Base-Backbone interact. energy: -0.205 local terms energy: -83.667605 where: bonds (distance) C4'-P energy: -11.216 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -20.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -270.727637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.727637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.727637 (E_RNA) where: Base-Base interactions energy: -195.252 where: short stacking energy: -77.568 Base-Backbone interact. energy: 1.209 local terms energy: -76.684414 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -18.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -238.115353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.115353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.115353 (E_RNA) where: Base-Base interactions energy: -175.177 where: short stacking energy: -51.354 Base-Backbone interact. energy: -0.925 local terms energy: -62.013099 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -12.445 flat angles C4'-P-C4' energy: -12.293 flat angles P-C4'-P energy: -4.764 tors. eta vs tors. theta energy: -15.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -203.985986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.985986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.985986 (E_RNA) where: Base-Base interactions energy: -128.365 where: short stacking energy: -54.209 Base-Backbone interact. energy: -0.119 local terms energy: -75.502871 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -11.241 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -17.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -197.165152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.165152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.165152 (E_RNA) where: Base-Base interactions energy: -126.491 where: short stacking energy: -49.041 Base-Backbone interact. energy: -0.046 local terms energy: -70.628031 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -13.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -108.073443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.073443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.073443 (E_RNA) where: Base-Base interactions energy: -47.336 where: short stacking energy: -28.732 Base-Backbone interact. energy: -0.480 local terms energy: -60.256872 where: bonds (distance) C4'-P energy: -12.826 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -12.968 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: 8, replica: 5 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -134.828752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.828752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.828752 (E_RNA) where: Base-Base interactions energy: -76.545 where: short stacking energy: -35.867 Base-Backbone interact. energy: -0.827 local terms energy: -57.456634 where: bonds (distance) C4'-P energy: -13.348 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -13.451 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -5.629 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: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -88.321529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.321529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.321529 (E_RNA) where: Base-Base interactions energy: -32.353 where: short stacking energy: -21.389 Base-Backbone interact. energy: -0.247 local terms energy: -55.721836 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -12.512 flat angles P-C4'-P energy: -5.534 tors. eta vs tors. theta energy: 0.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -75.299870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.299870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.299870 (E_RNA) where: Base-Base interactions energy: -25.034 where: short stacking energy: -18.940 Base-Backbone interact. energy: -0.059 local terms energy: -50.206946 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -12.644 flat angles P-C4'-P energy: -4.974 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: 1, replica: 2 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -244.348786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.348786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.348786 (E_RNA) where: Base-Base interactions energy: -171.121 where: short stacking energy: -57.996 Base-Backbone interact. energy: 1.051 local terms energy: -74.278769 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -7.654 tors. eta vs tors. theta energy: -13.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -272.213012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.213012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.213012 (E_RNA) where: Base-Base interactions energy: -194.362 where: short stacking energy: -74.845 Base-Backbone interact. energy: -1.026 local terms energy: -76.824710 where: bonds (distance) C4'-P energy: -10.273 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -17.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -257.531505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.531505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.531505 (E_RNA) where: Base-Base interactions energy: -184.703 where: short stacking energy: -69.471 Base-Backbone interact. energy: -0.028 local terms energy: -72.800141 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -6.584 tors. eta vs tors. theta energy: -18.692 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: 4, replica: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -237.483260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.483260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.483260 (E_RNA) where: Base-Base interactions energy: -167.483 where: short stacking energy: -59.795 Base-Backbone interact. energy: -0.263 local terms energy: -69.737687 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -9.949 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -12.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -188.614759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.614759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.614759 (E_RNA) where: Base-Base interactions energy: -114.225 where: short stacking energy: -54.682 Base-Backbone interact. energy: -0.621 local terms energy: -73.768842 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -14.652 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: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -206.396040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.396040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.396040 (E_RNA) where: Base-Base interactions energy: -130.952 where: short stacking energy: -53.698 Base-Backbone interact. energy: -0.089 local terms energy: -75.355492 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -15.633 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -7.808 tors. eta vs tors. theta energy: -16.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -108.845698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.845698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.845698 (E_RNA) where: Base-Base interactions energy: -49.382 where: short stacking energy: -30.279 Base-Backbone interact. energy: -0.804 local terms energy: -58.660064 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -8.415 tors. eta vs tors. theta energy: 0.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -114.633885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.633885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.633885 (E_RNA) where: Base-Base interactions energy: -63.870 where: short stacking energy: -28.672 Base-Backbone interact. energy: 0.518 local terms energy: -51.281879 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -14.411 flat angles C4'-P-C4' energy: -12.631 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: 3.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -148.305842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.305842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.305842 (E_RNA) where: Base-Base interactions energy: -91.303 where: short stacking energy: -41.560 Base-Backbone interact. energy: -0.012 local terms energy: -56.990791 where: bonds (distance) C4'-P energy: -13.235 bonds (distance) P-C4' energy: -13.323 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -3.904 tors. eta vs tors. theta energy: -10.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -78.245017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.245017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.245017 (E_RNA) where: Base-Base interactions energy: -21.779 where: short stacking energy: -21.779 Base-Backbone interact. energy: 0.913 local terms energy: -57.378979 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -11.309 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: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -276.588018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.588018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.588018 (E_RNA) where: Base-Base interactions energy: -191.274 where: short stacking energy: -73.418 Base-Backbone interact. energy: -0.051 local terms energy: -85.263558 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -16.803 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: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -264.246825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.246825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.246825 (E_RNA) where: Base-Base interactions energy: -184.744 where: short stacking energy: -61.883 Base-Backbone interact. energy: -0.497 local terms energy: -79.005926 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -13.505 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -15.644 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: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -266.481129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.481129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.481129 (E_RNA) where: Base-Base interactions energy: -189.359 where: short stacking energy: -68.983 Base-Backbone interact. energy: -0.042 local terms energy: -77.079472 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -4.640 tors. eta vs tors. theta energy: -18.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -250.845032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.845032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.845032 (E_RNA) where: Base-Base interactions energy: -176.700 where: short stacking energy: -54.994 Base-Backbone interact. energy: 2.144 local terms energy: -76.288464 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -12.614 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: 5, replica: 10 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -210.450771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.450771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.450771 (E_RNA) where: Base-Base interactions energy: -135.991 where: short stacking energy: -53.505 Base-Backbone interact. energy: 0.496 local terms energy: -74.954997 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -8.031 tors. eta vs tors. theta energy: -14.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -189.688040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.688040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.688040 (E_RNA) where: Base-Base interactions energy: -115.318 where: short stacking energy: -49.598 Base-Backbone interact. energy: -0.009 local terms energy: -74.360679 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -17.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -151.158894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.158894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.158894 (E_RNA) where: Base-Base interactions energy: -80.858 where: short stacking energy: -32.606 Base-Backbone interact. energy: -0.960 local terms energy: -69.341720 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -6.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -91.902070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.902070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.902070 (E_RNA) where: Base-Base interactions energy: -45.380 where: short stacking energy: -23.314 Base-Backbone interact. energy: -0.519 local terms energy: -46.003689 where: bonds (distance) C4'-P energy: -9.524 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -7.773 flat angles P-C4'-P energy: -7.219 tors. eta vs tors. theta energy: -2.638 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: 9, replica: 5 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -92.672929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.672929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.672929 (E_RNA) where: Base-Base interactions energy: -39.338 where: short stacking energy: -19.537 Base-Backbone interact. energy: -0.449 local terms energy: -52.886771 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -12.755 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: 5.899 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: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -78.313178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.313178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.313178 (E_RNA) where: Base-Base interactions energy: -34.180 where: short stacking energy: -20.992 Base-Backbone interact. energy: -1.000 local terms energy: -43.133537 where: bonds (distance) C4'-P energy: -11.481 bonds (distance) P-C4' energy: -10.341 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -8.468 tors. eta vs tors. theta energy: 2.871 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: 1, replica: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -281.472361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.472361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.472361 (E_RNA) where: Base-Base interactions energy: -192.827 where: short stacking energy: -68.167 Base-Backbone interact. energy: -0.438 local terms energy: -88.207203 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -17.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -267.274436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.274436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.274436 (E_RNA) where: Base-Base interactions energy: -183.287 where: short stacking energy: -66.062 Base-Backbone interact. energy: -0.489 local terms energy: -83.498058 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -14.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -260.166885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.166885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.166885 (E_RNA) where: Base-Base interactions energy: -182.517 where: short stacking energy: -65.800 Base-Backbone interact. energy: -0.214 local terms energy: -77.436302 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -12.951 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -19.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -260.443534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.443534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.443534 (E_RNA) where: Base-Base interactions energy: -180.650 where: short stacking energy: -69.734 Base-Backbone interact. energy: 0.706 local terms energy: -80.499515 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -20.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -204.220818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.220818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.220818 (E_RNA) where: Base-Base interactions energy: -127.698 where: short stacking energy: -51.109 Base-Backbone interact. energy: -0.051 local terms energy: -76.471583 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -16.373 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: 8 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -176.196824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.196824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.196824 (E_RNA) where: Base-Base interactions energy: -98.219 where: short stacking energy: -52.091 Base-Backbone interact. energy: 0.487 local terms energy: -78.464940 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -13.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -161.457139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.457139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.457139 (E_RNA) where: Base-Base interactions energy: -94.099 where: short stacking energy: -44.382 Base-Backbone interact. energy: -0.692 local terms energy: -66.666313 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -6.278 tors. eta vs tors. theta energy: -10.172 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: 8, replica: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -103.279179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.279179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.279179 (E_RNA) where: Base-Base interactions energy: -45.476 where: short stacking energy: -39.631 Base-Backbone interact. energy: -0.204 local terms energy: -57.598714 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -11.373 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -2.629 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: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -95.456599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.456599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.456599 (E_RNA) where: Base-Base interactions energy: -51.875 where: short stacking energy: -35.541 Base-Backbone interact. energy: -0.224 local terms energy: -43.357190 where: bonds (distance) C4'-P energy: -11.009 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -13.501 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: 4.520 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: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -85.694173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.694173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.694173 (E_RNA) where: Base-Base interactions energy: -30.129 where: short stacking energy: -28.222 Base-Backbone interact. energy: -0.283 local terms energy: -55.281726 where: bonds (distance) C4'-P energy: -13.902 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -7.849 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -4.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -275.173672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.173672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.173672 (E_RNA) where: Base-Base interactions energy: -199.685 where: short stacking energy: -72.617 Base-Backbone interact. energy: -0.058 local terms energy: -75.430160 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -12.971 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -16.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -254.511599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.511599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.511599 (E_RNA) where: Base-Base interactions energy: -175.524 where: short stacking energy: -65.203 Base-Backbone interact. energy: -0.160 local terms energy: -78.827284 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -15.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -273.232783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.232783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.232783 (E_RNA) where: Base-Base interactions energy: -189.115 where: short stacking energy: -76.116 Base-Backbone interact. energy: -0.708 local terms energy: -83.409785 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -17.883 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: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -267.581657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.581657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.581657 (E_RNA) where: Base-Base interactions energy: -179.701 where: short stacking energy: -55.455 Base-Backbone interact. energy: -0.274 local terms energy: -87.606333 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -7.866 tors. eta vs tors. theta energy: -22.755 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: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -210.444207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.444207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.444207 (E_RNA) where: Base-Base interactions energy: -130.994 where: short stacking energy: -55.554 Base-Backbone interact. energy: -0.017 local terms energy: -79.433015 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -6.706 tors. eta vs tors. theta energy: -17.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -141.418343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.418343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.418343 (E_RNA) where: Base-Base interactions energy: -72.589 where: short stacking energy: -39.133 Base-Backbone interact. energy: -0.080 local terms energy: -68.749399 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -4.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -157.844161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.844161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.844161 (E_RNA) where: Base-Base interactions energy: -95.850 where: short stacking energy: -35.406 Base-Backbone interact. energy: -0.253 local terms energy: -61.741212 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -13.339 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -7.875 tors. eta vs tors. theta energy: -6.994 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: 488 Temperature: 1.250000 Total energy: -89.184281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.184281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.184281 (E_RNA) where: Base-Base interactions energy: -28.092 where: short stacking energy: -21.223 Base-Backbone interact. energy: -0.935 local terms energy: -60.157089 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -1.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -82.629465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.629465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.629465 (E_RNA) where: Base-Base interactions energy: -27.939 where: short stacking energy: -15.312 Base-Backbone interact. energy: 0.007 local terms energy: -54.697062 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -13.938 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -1.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -86.768997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.768997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.768997 (E_RNA) where: Base-Base interactions energy: -26.867 where: short stacking energy: -22.415 Base-Backbone interact. energy: -0.296 local terms energy: -59.606239 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -11.676 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -2.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -275.598001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.598001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.598001 (E_RNA) where: Base-Base interactions energy: -189.490 where: short stacking energy: -74.998 Base-Backbone interact. energy: 0.640 local terms energy: -86.748603 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -16.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -276.234578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.234578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.234578 (E_RNA) where: Base-Base interactions energy: -193.052 where: short stacking energy: -70.552 Base-Backbone interact. energy: -0.005 local terms energy: -83.177946 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -19.324 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: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -246.004794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.004794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.004794 (E_RNA) where: Base-Base interactions energy: -170.183 where: short stacking energy: -68.919 Base-Backbone interact. energy: -0.405 local terms energy: -75.417256 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -13.131 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: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -238.559900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.559900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.559900 (E_RNA) where: Base-Base interactions energy: -171.763 where: short stacking energy: -65.251 Base-Backbone interact. energy: 0.439 local terms energy: -67.236750 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -5.829 tors. eta vs tors. theta energy: -9.338 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: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -204.936484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.936484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.936484 (E_RNA) where: Base-Base interactions energy: -121.268 where: short stacking energy: -59.594 Base-Backbone interact. energy: -0.626 local terms energy: -83.041958 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -24.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -155.813015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.813015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.813015 (E_RNA) where: Base-Base interactions energy: -92.159 where: short stacking energy: -44.245 Base-Backbone interact. energy: -0.153 local terms energy: -63.500837 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -13.729 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -8.407 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: 8 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -188.877550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.877550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.877550 (E_RNA) where: Base-Base interactions energy: -121.196 where: short stacking energy: -53.112 Base-Backbone interact. energy: 1.654 local terms energy: -69.336080 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: -14.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -95.835751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.835751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.835751 (E_RNA) where: Base-Base interactions energy: -31.845 where: short stacking energy: -23.099 Base-Backbone interact. energy: 0.300 local terms energy: -64.289842 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -12.056 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: 9, replica: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -89.517283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.517283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.517283 (E_RNA) where: Base-Base interactions energy: -32.500 where: short stacking energy: -15.941 Base-Backbone interact. energy: -1.371 local terms energy: -55.646634 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: 2.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -78.280855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.280855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.280855 (E_RNA) where: Base-Base interactions energy: -26.687 where: short stacking energy: -25.463 Base-Backbone interact. energy: -0.216 local terms energy: -51.378572 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -14.302 flat angles C4'-P-C4' energy: -13.213 flat angles P-C4'-P energy: -2.914 tors. eta vs tors. theta energy: -1.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -277.011138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.011138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.011138 (E_RNA) where: Base-Base interactions energy: -192.450 where: short stacking energy: -75.171 Base-Backbone interact. energy: -0.283 local terms energy: -84.277880 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -16.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -274.557005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.557005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.557005 (E_RNA) where: Base-Base interactions energy: -190.062 where: short stacking energy: -72.009 Base-Backbone interact. energy: -0.734 local terms energy: -83.761294 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -13.699 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: 3, replica: 2 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -262.489748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.489748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.489748 (E_RNA) where: Base-Base interactions energy: -181.837 where: short stacking energy: -62.673 Base-Backbone interact. energy: -0.286 local terms energy: -80.366568 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -17.024 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: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -241.241766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.241766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.241766 (E_RNA) where: Base-Base interactions energy: -166.863 where: short stacking energy: -65.870 Base-Backbone interact. energy: 0.168 local terms energy: -74.546950 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -16.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -207.573145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.573145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.573145 (E_RNA) where: Base-Base interactions energy: -132.593 where: short stacking energy: -55.165 Base-Backbone interact. energy: -0.252 local terms energy: -74.728283 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -12.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -147.910081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.910081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.910081 (E_RNA) where: Base-Base interactions energy: -87.503 where: short stacking energy: -37.309 Base-Backbone interact. energy: -0.050 local terms energy: -60.357301 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -12.458 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -5.766 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: 8 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -160.480990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.480990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.480990 (E_RNA) where: Base-Base interactions energy: -99.492 where: short stacking energy: -42.154 Base-Backbone interact. energy: -0.204 local terms energy: -60.784849 where: bonds (distance) C4'-P energy: -12.982 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -11.513 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -9.801 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: 490 Temperature: 1.250000 Total energy: -94.665454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.665454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.665454 (E_RNA) where: Base-Base interactions energy: -30.887 where: short stacking energy: -26.627 Base-Backbone interact. energy: 0.134 local terms energy: -63.912271 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -2.966 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: 7 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -88.634262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.634262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.634262 (E_RNA) where: Base-Base interactions energy: -34.635 where: short stacking energy: -36.035 Base-Backbone interact. energy: 0.075 local terms energy: -54.073906 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -2.951 tors. eta vs tors. theta energy: -4.011 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: 5 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -85.601813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.601813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.601813 (E_RNA) where: Base-Base interactions energy: -23.049 where: short stacking energy: -14.607 Base-Backbone interact. energy: -0.212 local terms energy: -62.340501 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -3.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -284.853467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.853467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.853467 (E_RNA) where: Base-Base interactions energy: -197.436 where: short stacking energy: -74.793 Base-Backbone interact. energy: 2.315 local terms energy: -89.732295 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -20.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -264.840234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.840234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.840234 (E_RNA) where: Base-Base interactions energy: -184.336 where: short stacking energy: -62.643 Base-Backbone interact. energy: 0.148 local terms energy: -80.652061 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -19.992 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: 4 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -265.875036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.875036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.875036 (E_RNA) where: Base-Base interactions energy: -184.726 where: short stacking energy: -64.343 Base-Backbone interact. energy: -0.809 local terms energy: -80.340722 where: bonds (distance) C4'-P energy: -12.301 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -19.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -244.058032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.058032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.058032 (E_RNA) where: Base-Base interactions energy: -168.898 where: short stacking energy: -54.353 Base-Backbone interact. energy: 0.031 local terms energy: -75.191807 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -13.435 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -15.801 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: 10 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -204.482005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.482005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.482005 (E_RNA) where: Base-Base interactions energy: -129.818 where: short stacking energy: -56.651 Base-Backbone interact. energy: -0.219 local terms energy: -74.445123 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -14.045 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -16.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -165.610777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.610777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.610777 (E_RNA) where: Base-Base interactions energy: -105.071 where: short stacking energy: -40.712 Base-Backbone interact. energy: -0.148 local terms energy: -60.391225 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -13.845 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -8.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -144.873831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.873831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.873831 (E_RNA) where: Base-Base interactions energy: -80.766 where: short stacking energy: -36.781 Base-Backbone interact. energy: -0.250 local terms energy: -63.857798 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -12.333 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -4.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -92.237993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.237993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.237993 (E_RNA) where: Base-Base interactions energy: -36.705 where: short stacking energy: -32.069 Base-Backbone interact. energy: -0.071 local terms energy: -55.461741 where: bonds (distance) C4'-P energy: -10.913 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -8.969 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -4.804 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: 1 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -90.990585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.990585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.990585 (E_RNA) where: Base-Base interactions energy: -31.696 where: short stacking energy: -31.696 Base-Backbone interact. energy: -0.163 local terms energy: -59.132020 where: bonds (distance) C4'-P energy: -10.523 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -3.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -85.405603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.405603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.405603 (E_RNA) where: Base-Base interactions energy: -32.656 where: short stacking energy: -24.646 Base-Backbone interact. energy: -0.013 local terms energy: -52.736364 where: bonds (distance) C4'-P energy: -12.619 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -12.244 flat angles P-C4'-P energy: -6.726 tors. eta vs tors. theta energy: -5.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -268.885846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.885846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.885846 (E_RNA) where: Base-Base interactions energy: -177.339 where: short stacking energy: -69.053 Base-Backbone interact. energy: -0.124 local terms energy: -91.422626 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -19.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -276.507165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.507165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.507165 (E_RNA) where: Base-Base interactions energy: -197.206 where: short stacking energy: -69.862 Base-Backbone interact. energy: -0.254 local terms energy: -79.048036 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -14.673 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -16.501 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: 492 Temperature: 1.000000 Total energy: -279.922498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.922498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.922498 (E_RNA) where: Base-Base interactions energy: -193.748 where: short stacking energy: -70.331 Base-Backbone interact. energy: -0.005 local terms energy: -86.169930 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -17.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -249.909991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.909991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.909991 (E_RNA) where: Base-Base interactions energy: -173.394 where: short stacking energy: -62.561 Base-Backbone interact. energy: 1.026 local terms energy: -77.542480 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -21.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -207.203920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.203920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.203920 (E_RNA) where: Base-Base interactions energy: -145.282 where: short stacking energy: -53.386 Base-Backbone interact. energy: -0.054 local terms energy: -61.867856 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -12.786 flat angles P-C4'-P energy: -7.337 tors. eta vs tors. theta energy: -12.632 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: 8 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -179.984577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.984577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.984577 (E_RNA) where: Base-Base interactions energy: -110.157 where: short stacking energy: -49.713 Base-Backbone interact. energy: -0.021 local terms energy: -69.807089 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -13.146 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -10.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -183.731745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.731745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.731745 (E_RNA) where: Base-Base interactions energy: -112.789 where: short stacking energy: -44.446 Base-Backbone interact. energy: -0.771 local terms energy: -70.171733 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -7.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -83.271625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.271625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.271625 (E_RNA) where: Base-Base interactions energy: -28.510 where: short stacking energy: -20.000 Base-Backbone interact. energy: -0.188 local terms energy: -54.574599 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: 5.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -86.045938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.045938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.045938 (E_RNA) where: Base-Base interactions energy: -25.571 where: short stacking energy: -22.835 Base-Backbone interact. energy: -0.459 local terms energy: -60.016048 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -12.321 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -2.423 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: 5 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -99.996785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.996785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.996785 (E_RNA) where: Base-Base interactions energy: -46.084 where: short stacking energy: -31.974 Base-Backbone interact. energy: -0.211 local terms energy: -53.701646 where: bonds (distance) C4'-P energy: -11.560 bonds (distance) P-C4' energy: -10.716 flat angles C4'-P-C4' energy: -13.757 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -6.744 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: 1, replica: 2 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -268.027613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.027613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.027613 (E_RNA) where: Base-Base interactions energy: -178.974 where: short stacking energy: -66.721 Base-Backbone interact. energy: -0.129 local terms energy: -88.924869 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -17.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -276.717604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.717604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.717604 (E_RNA) where: Base-Base interactions energy: -189.564 where: short stacking energy: -70.590 Base-Backbone interact. energy: -0.958 local terms energy: -86.195092 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -17.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -271.816554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.816554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.816554 (E_RNA) where: Base-Base interactions energy: -194.520 where: short stacking energy: -71.561 Base-Backbone interact. energy: -0.665 local terms energy: -76.631048 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -11.620 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -18.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -225.320554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.320554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.320554 (E_RNA) where: Base-Base interactions energy: -154.830 where: short stacking energy: -49.580 Base-Backbone interact. energy: -0.972 local terms energy: -69.518434 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -12.290 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -10.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -226.744417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.744417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.744417 (E_RNA) where: Base-Base interactions energy: -150.645 where: short stacking energy: -54.785 Base-Backbone interact. energy: -0.524 local terms energy: -75.575473 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -13.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -187.714518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.714518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.714518 (E_RNA) where: Base-Base interactions energy: -108.681 where: short stacking energy: -47.665 Base-Backbone interact. energy: -0.139 local terms energy: -78.894451 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -15.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -145.442986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.442986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.442986 (E_RNA) where: Base-Base interactions energy: -82.856 where: short stacking energy: -32.928 Base-Backbone interact. energy: -0.286 local terms energy: -62.301027 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -12.443 flat angles P-C4'-P energy: -7.654 tors. eta vs tors. theta energy: -5.460 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: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -104.300483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.300483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.300483 (E_RNA) where: Base-Base interactions energy: -49.314 where: short stacking energy: -34.900 Base-Backbone interact. energy: -0.173 local terms energy: -54.813177 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -14.798 flat angles P-C4'-P energy: -4.303 tors. eta vs tors. theta energy: -3.842 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: 7 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -83.851010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.851010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.851010 (E_RNA) where: Base-Base interactions energy: -32.034 where: short stacking energy: -18.515 Base-Backbone interact. energy: -0.054 local terms energy: -51.763112 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -9.130 flat angles P-C4'-P energy: -5.027 tors. eta vs tors. theta energy: 0.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -80.203871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.203871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.203871 (E_RNA) where: Base-Base interactions energy: -35.788 where: short stacking energy: -19.477 Base-Backbone interact. energy: 0.879 local terms energy: -45.295107 where: bonds (distance) C4'-P energy: -12.290 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -10.603 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: 2.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -280.539792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.539792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.539792 (E_RNA) where: Base-Base interactions energy: -185.640 where: short stacking energy: -72.481 Base-Backbone interact. energy: -1.038 local terms energy: -93.862647 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -19.189 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: 2, replica: 2 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -266.859013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.859013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.859013 (E_RNA) where: Base-Base interactions energy: -181.645 where: short stacking energy: -64.960 Base-Backbone interact. energy: 0.217 local terms energy: -85.430875 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -16.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -236.675228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.675228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.675228 (E_RNA) where: Base-Base interactions energy: -158.353 where: short stacking energy: -62.963 Base-Backbone interact. energy: -0.009 local terms energy: -78.314089 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -19.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -261.759287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.759287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.759287 (E_RNA) where: Base-Base interactions energy: -181.889 where: short stacking energy: -67.144 Base-Backbone interact. energy: -0.019 local terms energy: -79.850776 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -18.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -194.276674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.276674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.276674 (E_RNA) where: Base-Base interactions energy: -124.061 where: short stacking energy: -45.816 Base-Backbone interact. energy: -1.203 local terms energy: -69.012372 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -10.199 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: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -190.202372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.202372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.202372 (E_RNA) where: Base-Base interactions energy: -119.154 where: short stacking energy: -43.222 Base-Backbone interact. energy: -0.921 local terms energy: -70.127738 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -9.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -135.593169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.593169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.593169 (E_RNA) where: Base-Base interactions energy: -82.927 where: short stacking energy: -24.106 Base-Backbone interact. energy: 1.383 local terms energy: -54.048737 where: bonds (distance) C4'-P energy: -5.309 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -1.735 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: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -102.275316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.275316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.275316 (E_RNA) where: Base-Base interactions energy: -46.026 where: short stacking energy: -28.977 Base-Backbone interact. energy: -0.348 local terms energy: -55.900492 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -13.971 flat angles C4'-P-C4' energy: -10.213 flat angles P-C4'-P energy: -11.338 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: 9, replica: 7 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -91.146379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.146379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.146379 (E_RNA) where: Base-Base interactions energy: -34.275 where: short stacking energy: -22.303 Base-Backbone interact. energy: -0.331 local terms energy: -56.540478 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -10.699 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -4.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -102.791627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.791627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.791627 (E_RNA) where: Base-Base interactions energy: -56.933 where: short stacking energy: -26.375 Base-Backbone interact. energy: -0.136 local terms energy: -45.722138 where: bonds (distance) C4'-P energy: -5.860 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -8.693 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: 1.480 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: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -275.620987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.620987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.620987 (E_RNA) where: Base-Base interactions energy: -192.345 where: short stacking energy: -71.457 Base-Backbone interact. energy: 0.164 local terms energy: -83.440166 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -19.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -270.504364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.504364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.504364 (E_RNA) where: Base-Base interactions energy: -200.343 where: short stacking energy: -74.955 Base-Backbone interact. energy: 1.207 local terms energy: -71.367449 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -13.314 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -18.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -231.920708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.920708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.920708 (E_RNA) where: Base-Base interactions energy: -152.687 where: short stacking energy: -59.015 Base-Backbone interact. energy: -0.038 local terms energy: -79.196069 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -14.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -252.600722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.600722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.600722 (E_RNA) where: Base-Base interactions energy: -180.704 where: short stacking energy: -72.776 Base-Backbone interact. energy: -0.904 local terms energy: -70.992999 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -13.328 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -16.865 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: 495 Temperature: 1.100000 Total energy: -197.863159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.863159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.863159 (E_RNA) where: Base-Base interactions energy: -132.350 where: short stacking energy: -61.422 Base-Backbone interact. energy: -0.066 local terms energy: -65.446933 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -11.747 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -8.483 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: 6, replica: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -171.388286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.388286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.388286 (E_RNA) where: Base-Base interactions energy: -115.967 where: short stacking energy: -45.251 Base-Backbone interact. energy: -0.647 local terms energy: -54.775021 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -11.444 flat angles C4'-P-C4' energy: -12.928 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -5.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -124.195928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.195928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.195928 (E_RNA) where: Base-Base interactions energy: -56.891 where: short stacking energy: -33.424 Base-Backbone interact. energy: -0.166 local terms energy: -67.139397 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -12.906 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -6.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -92.110498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.110498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.110498 (E_RNA) where: Base-Base interactions energy: -41.986 where: short stacking energy: -18.878 Base-Backbone interact. energy: 0.588 local terms energy: -50.712444 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -14.254 flat angles P-C4'-P energy: -5.480 tors. eta vs tors. theta energy: 4.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -110.481989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.481989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.481989 (E_RNA) where: Base-Base interactions energy: -49.812 where: short stacking energy: -19.095 Base-Backbone interact. energy: -0.220 local terms energy: -60.449315 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -12.035 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -5.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -83.755314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.755314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.755314 (E_RNA) where: Base-Base interactions energy: -35.820 where: short stacking energy: -16.422 Base-Backbone interact. energy: -0.852 local terms energy: -47.084158 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -5.464 tors. eta vs tors. theta energy: 4.570 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: 4 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -280.587126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.587126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.587126 (E_RNA) where: Base-Base interactions energy: -193.658 where: short stacking energy: -71.741 Base-Backbone interact. energy: -0.744 local terms energy: -86.185685 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -20.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -277.994877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.994877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.994877 (E_RNA) where: Base-Base interactions energy: -197.667 where: short stacking energy: -68.782 Base-Backbone interact. energy: 2.522 local terms energy: -82.849860 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -17.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -258.232083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.232083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.232083 (E_RNA) where: Base-Base interactions energy: -181.531 where: short stacking energy: -71.388 Base-Backbone interact. energy: 0.545 local terms energy: -77.246241 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -16.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -227.318479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.318479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.318479 (E_RNA) where: Base-Base interactions energy: -148.179 where: short stacking energy: -55.790 Base-Backbone interact. energy: -0.153 local terms energy: -78.986389 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -15.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -192.285889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.285889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.285889 (E_RNA) where: Base-Base interactions energy: -117.723 where: short stacking energy: -62.224 Base-Backbone interact. energy: -0.292 local terms energy: -74.270454 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -17.094 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: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -163.527333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.527333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.527333 (E_RNA) where: Base-Base interactions energy: -90.775 where: short stacking energy: -44.355 Base-Backbone interact. energy: -0.261 local terms energy: -72.491405 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -10.877 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: 7, replica: 3 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -129.486510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.486510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.486510 (E_RNA) where: Base-Base interactions energy: -75.214 where: short stacking energy: -25.320 Base-Backbone interact. energy: -1.289 local terms energy: -52.983849 where: bonds (distance) C4'-P energy: -10.115 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -9.608 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -6.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -91.927095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.927095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.927095 (E_RNA) where: Base-Base interactions energy: -33.399 where: short stacking energy: -20.207 Base-Backbone interact. energy: -0.049 local terms energy: -58.479073 where: bonds (distance) C4'-P energy: -12.110 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -12.757 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -5.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -97.204902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.204902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.204902 (E_RNA) where: Base-Base interactions energy: -42.160 where: short stacking energy: -26.932 Base-Backbone interact. energy: -0.099 local terms energy: -54.946100 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -13.834 flat angles C4'-P-C4' energy: -13.585 flat angles P-C4'-P energy: -5.325 tors. eta vs tors. theta energy: -6.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -83.404972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.404972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.404972 (E_RNA) where: Base-Base interactions energy: -33.269 where: short stacking energy: -22.171 Base-Backbone interact. energy: -0.191 local terms energy: -49.945368 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -12.339 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -3.187 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: 4 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -281.706495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.706495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.706495 (E_RNA) where: Base-Base interactions energy: -191.293 where: short stacking energy: -77.412 Base-Backbone interact. energy: -1.161 local terms energy: -89.252839 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -18.098 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: 6 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -272.785296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.785296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.785296 (E_RNA) where: Base-Base interactions energy: -191.739 where: short stacking energy: -72.355 Base-Backbone interact. energy: -0.006 local terms energy: -81.040243 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -18.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -269.502323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.502323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.502323 (E_RNA) where: Base-Base interactions energy: -200.529 where: short stacking energy: -77.890 Base-Backbone interact. energy: -0.040 local terms energy: -68.934128 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -10.783 flat angles C4'-P-C4' energy: -11.589 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -16.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -226.726081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.726081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.726081 (E_RNA) where: Base-Base interactions energy: -144.818 where: short stacking energy: -60.425 Base-Backbone interact. energy: -0.244 local terms energy: -81.664452 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -19.849 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: 5, replica: 9 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -186.390846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.390846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.390846 (E_RNA) where: Base-Base interactions energy: -106.712 where: short stacking energy: -54.263 Base-Backbone interact. energy: -0.136 local terms energy: -79.543401 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -15.159 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: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -180.778811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.778811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.778811 (E_RNA) where: Base-Base interactions energy: -108.382 where: short stacking energy: -47.909 Base-Backbone interact. energy: -0.250 local terms energy: -72.147448 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -6.058 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: 7, replica: 3 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -126.385883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.385883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.385883 (E_RNA) where: Base-Base interactions energy: -69.279 where: short stacking energy: -34.628 Base-Backbone interact. energy: -0.140 local terms energy: -56.966411 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -12.225 flat angles P-C4'-P energy: -7.886 tors. eta vs tors. theta energy: -2.503 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: 5 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -84.745441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.745441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.745441 (E_RNA) where: Base-Base interactions energy: -25.626 where: short stacking energy: -25.626 Base-Backbone interact. energy: -0.156 local terms energy: -58.963458 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: 4.424 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: 7 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -85.853174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.853174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.853174 (E_RNA) where: Base-Base interactions energy: -27.429 where: short stacking energy: -18.916 Base-Backbone interact. energy: -0.671 local terms energy: -57.753528 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: 3.364 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: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -83.278311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.278311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.278311 (E_RNA) where: Base-Base interactions energy: -25.384 where: short stacking energy: -20.103 Base-Backbone interact. energy: -0.183 local terms energy: -57.710565 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -5.951 tors. eta vs tors. theta energy: -1.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -286.799722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.799722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.799722 (E_RNA) where: Base-Base interactions energy: -196.949 where: short stacking energy: -73.799 Base-Backbone interact. energy: -0.041 local terms energy: -89.809372 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -18.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -272.168279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.168279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.168279 (E_RNA) where: Base-Base interactions energy: -190.892 where: short stacking energy: -78.085 Base-Backbone interact. energy: -0.669 local terms energy: -80.607647 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -19.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -262.402407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.402407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.402407 (E_RNA) where: Base-Base interactions energy: -186.249 where: short stacking energy: -74.514 Base-Backbone interact. energy: -0.063 local terms energy: -76.089893 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -13.525 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: 4, replica: 10 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -238.410725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.410725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.410725 (E_RNA) where: Base-Base interactions energy: -157.185 where: short stacking energy: -61.978 Base-Backbone interact. energy: 1.067 local terms energy: -82.292993 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -19.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -172.730955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.730955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.730955 (E_RNA) where: Base-Base interactions energy: -102.804 where: short stacking energy: -42.609 Base-Backbone interact. energy: -0.103 local terms energy: -69.824319 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -8.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -177.360081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.360081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.360081 (E_RNA) where: Base-Base interactions energy: -101.568 where: short stacking energy: -53.170 Base-Backbone interact. energy: -0.263 local terms energy: -75.528767 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -14.026 flat angles P-C4'-P energy: -12.217 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: 7, replica: 5 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -103.073137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.073137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.073137 (E_RNA) where: Base-Base interactions energy: -30.696 where: short stacking energy: -30.696 Base-Backbone interact. energy: -0.382 local terms energy: -71.995804 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -14.107 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -14.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -102.987218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.987218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.987218 (E_RNA) where: Base-Base interactions energy: -37.833 where: short stacking energy: -29.119 Base-Backbone interact. energy: -0.188 local terms energy: -64.966001 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -12.487 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -5.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -112.539576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.539576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.539576 (E_RNA) where: Base-Base interactions energy: -54.938 where: short stacking energy: -23.815 Base-Backbone interact. energy: -0.069 local terms energy: -57.532511 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -12.242 flat angles P-C4'-P energy: -5.945 tors. eta vs tors. theta energy: -3.518 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: 7 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -84.656188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.656188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.656188 (E_RNA) where: Base-Base interactions energy: -34.620 where: short stacking energy: -24.945 Base-Backbone interact. energy: 0.077 local terms energy: -50.113457 where: bonds (distance) C4'-P energy: -11.340 bonds (distance) P-C4' energy: -12.239 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: 1.215 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: 1, replica: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -276.244881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.244881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.244881 (E_RNA) where: Base-Base interactions energy: -193.394 where: short stacking energy: -71.261 Base-Backbone interact. energy: -0.221 local terms energy: -82.629851 where: bonds (distance) C4'-P energy: -11.732 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -18.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -273.465046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.465046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.465046 (E_RNA) where: Base-Base interactions energy: -199.413 where: short stacking energy: -72.223 Base-Backbone interact. energy: -0.033 local terms energy: -74.018931 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -11.958 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -17.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -270.310991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.310991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.310991 (E_RNA) where: Base-Base interactions energy: -184.490 where: short stacking energy: -68.340 Base-Backbone interact. energy: 1.912 local terms energy: -87.733352 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -20.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -237.806303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.806303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.806303 (E_RNA) where: Base-Base interactions energy: -159.674 where: short stacking energy: -63.051 Base-Backbone interact. energy: -0.371 local terms energy: -77.761304 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -14.371 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -19.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -197.427435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.427435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.427435 (E_RNA) where: Base-Base interactions energy: -128.224 where: short stacking energy: -59.804 Base-Backbone interact. energy: -0.106 local terms energy: -69.096799 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -6.037 tors. eta vs tors. theta energy: -13.346 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: 6, replica: 9 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -171.127664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.127664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.127664 (E_RNA) where: Base-Base interactions energy: -103.827 where: short stacking energy: -56.975 Base-Backbone interact. energy: -0.065 local terms energy: -67.235005 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -13.223 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -7.254 tors. eta vs tors. theta energy: -16.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -102.492960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.492960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.492960 (E_RNA) where: Base-Base interactions energy: -43.055 where: short stacking energy: -15.523 Base-Backbone interact. energy: -0.198 local terms energy: -59.239749 where: bonds (distance) C4'-P energy: -9.108 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -5.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -97.240562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.240562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.240562 (E_RNA) where: Base-Base interactions energy: -50.220 where: short stacking energy: -20.544 Base-Backbone interact. energy: -0.840 local terms energy: -46.180703 where: bonds (distance) C4'-P energy: -10.786 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -9.304 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: 9, replica: 1 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -79.260160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.260160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.260160 (E_RNA) where: Base-Base interactions energy: -27.606 where: short stacking energy: -22.113 Base-Backbone interact. energy: -0.992 local terms energy: -50.662154 where: bonds (distance) C4'-P energy: -12.123 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -13.406 flat angles P-C4'-P energy: -7.776 tors. eta vs tors. theta energy: 1.286 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: 10, replica: 7 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -78.254302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.254302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.254302 (E_RNA) where: Base-Base interactions energy: -22.490 where: short stacking energy: -12.455 Base-Backbone interact. energy: 0.535 local terms energy: -56.299302 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -13.079 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: 1, replica: 2 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -275.125522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.125522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.125522 (E_RNA) where: Base-Base interactions energy: -200.580 where: short stacking energy: -67.229 Base-Backbone interact. energy: -0.129 local terms energy: -74.417073 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -14.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -269.289050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.289050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.289050 (E_RNA) where: Base-Base interactions energy: -181.320 where: short stacking energy: -69.991 Base-Backbone interact. energy: 0.264 local terms energy: -88.233336 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -21.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -264.894664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.894664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.894664 (E_RNA) where: Base-Base interactions energy: -187.249 where: short stacking energy: -63.785 Base-Backbone interact. energy: -0.005 local terms energy: -77.640042 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -14.053 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -19.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -236.610953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.610953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.610953 (E_RNA) where: Base-Base interactions energy: -157.026 where: short stacking energy: -58.011 Base-Backbone interact. energy: -1.164 local terms energy: -78.421102 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -13.899 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -17.865 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: 500 Temperature: 1.100000 Total energy: -173.450940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.450940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.450940 (E_RNA) where: Base-Base interactions energy: -109.560 where: short stacking energy: -27.143 Base-Backbone interact. energy: 1.985 local terms energy: -65.875708 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -1.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -175.009762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.009762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.009762 (E_RNA) where: Base-Base interactions energy: -116.024 where: short stacking energy: -50.835 Base-Backbone interact. energy: -0.416 local terms energy: -58.569329 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -10.339 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -7.969 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: 3 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -95.026175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.026175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.026175 (E_RNA) where: Base-Base interactions energy: -32.858 where: short stacking energy: -21.728 Base-Backbone interact. energy: -0.320 local terms energy: -61.847849 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: -5.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -81.522625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.522625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.522625 (E_RNA) where: Base-Base interactions energy: -31.625 where: short stacking energy: -23.219 Base-Backbone interact. energy: -0.449 local terms energy: -49.447876 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -10.381 flat angles P-C4'-P energy: -5.843 tors. eta vs tors. theta energy: -0.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -86.381635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.381635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.381635 (E_RNA) where: Base-Base interactions energy: -36.532 where: short stacking energy: -31.461 Base-Backbone interact. energy: -0.945 local terms energy: -48.904328 where: bonds (distance) C4'-P energy: -4.977 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -1.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -79.541945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.541945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.541945 (E_RNA) where: Base-Base interactions energy: -28.715 where: short stacking energy: -19.595 Base-Backbone interact. energy: -0.341 local terms energy: -50.486369 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -14.419 flat angles P-C4'-P energy: -7.485 tors. eta vs tors. theta energy: 2.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -278.724361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.724361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.724361 (E_RNA) where: Base-Base interactions energy: -196.304 where: short stacking energy: -73.132 Base-Backbone interact. energy: -0.018 local terms energy: -82.402575 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -19.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -275.178068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.178068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.178068 (E_RNA) where: Base-Base interactions energy: -190.380 where: short stacking energy: -74.158 Base-Backbone interact. energy: -0.077 local terms energy: -84.720974 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -17.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -273.725571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.725571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.725571 (E_RNA) where: Base-Base interactions energy: -197.701 where: short stacking energy: -72.216 Base-Backbone interact. energy: -0.024 local terms energy: -76.000802 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -14.869 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -18.025 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: 10 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -230.375819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.375819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.375819 (E_RNA) where: Base-Base interactions energy: -148.523 where: short stacking energy: -63.458 Base-Backbone interact. energy: -0.006 local terms energy: -81.847199 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -21.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -185.319951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.319951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.319951 (E_RNA) where: Base-Base interactions energy: -104.332 where: short stacking energy: -56.344 Base-Backbone interact. energy: -2.478 local terms energy: -78.509860 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -19.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -228.232469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.232469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.232469 (E_RNA) where: Base-Base interactions energy: -150.135 where: short stacking energy: -60.974 Base-Backbone interact. energy: 0.403 local terms energy: -78.500440 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -13.842 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: 7, replica: 3 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -97.017050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.017050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.017050 (E_RNA) where: Base-Base interactions energy: -35.182 where: short stacking energy: -35.182 Base-Backbone interact. energy: -0.090 local terms energy: -61.744981 where: bonds (distance) C4'-P energy: -10.046 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -13.355 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -6.794 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: 501 Temperature: 1.250000 Total energy: -92.889984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.889984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.889984 (E_RNA) where: Base-Base interactions energy: -44.415 where: short stacking energy: -29.482 Base-Backbone interact. energy: -0.368 local terms energy: -48.106891 where: bonds (distance) C4'-P energy: -9.171 bonds (distance) P-C4' energy: -8.312 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -3.576 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: 5 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -87.683963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.683963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.683963 (E_RNA) where: Base-Base interactions energy: -38.016 where: short stacking energy: -10.437 Base-Backbone interact. energy: 0.941 local terms energy: -50.609081 where: bonds (distance) C4'-P energy: -12.059 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: 4.001 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: 10, replica: 7 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -88.565794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.565794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.565794 (E_RNA) where: Base-Base interactions energy: -33.021 where: short stacking energy: -29.787 Base-Backbone interact. energy: -0.069 local terms energy: -55.475999 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -14.055 flat angles P-C4'-P energy: -6.583 tors. eta vs tors. theta energy: -3.351 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) replica 2 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 11802383 moves confirmed later: 12760886 all moves confirmed: 24563269 percent of confirmed moves: 3.070409 current total energy: -251.929865 recalc. total energy: -251.929865 replica 4 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 15993685 moves confirmed later: 18320861 all moves confirmed: 34314546 percent of confirmed moves: 4.289318 current total energy: -234.115989 recalc. total energy: -234.115989 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 16236665 moves confirmed later: 18658932 all moves confirmed: 34895597 percent of confirmed moves: 4.361950 current total energy: -229.248633 recalc. total energy: -229.248633 replica 10 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 23934373 moves confirmed later: 28786764 all moves confirmed: 52721137 percent of confirmed moves: 6.590142 current total energy: -174.402675 recalc. total energy: -174.402675 replica 8 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 29433206 moves confirmed later: 36069239 all moves confirmed: 65502445 percent of confirmed moves: 8.187806 current total energy: -174.008575 recalc. total energy: -174.008575 replica 9 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 16574854 moves confirmed later: 19095350 all moves confirmed: 35670204 percent of confirmed moves: 4.458775 current total energy: -151.727268 recalc. total energy: -151.727268 replica 3 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 14690330 moves confirmed later: 16577485 all moves confirmed: 31267815 percent of confirmed moves: 3.908477 current total energy: -52.450902 recalc. total energy: -52.450902 replica 1 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 27555926 moves confirmed later: 33509649 all moves confirmed: 61065575 percent of confirmed moves: 7.633197 current total energy: -36.856930 recalc. total energy: -36.856930 replica 5 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 27121511 moves confirmed later: 32955619 all moves confirmed: 60077130 percent of confirmed moves: 7.509641 current total energy: -70.911201 recalc. total energy: -70.911201 replica 7 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 30313337 moves confirmed later: 37205737 all moves confirmed: 67519074 percent of confirmed moves: 8.439884 current total energy: -52.365297 recalc. total energy: -52.365297 out arg RESULTS//1/test-3a487d9d_01 Time of doing 8000000 iterations: 3695.533 seconds